-
2
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 1997, 23, 3-25 10.1016/S0169-409X(96)00423-1
-
(1997)
Adv. Drug Delivery Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
3
-
-
84964876395
-
The impact of chemical probes in drug discovery: a pharmaceutical industry perspective
-
Garbaccio, R. M.; Parmee, E. R. The impact of chemical probes in drug discovery: a pharmaceutical industry perspective Cell Chem. Biol. 2016, 23, 10-16 10.1016/j.chembiol.2015.11.011
-
(2016)
Cell Chem. Biol.
, vol.23
, pp. 10-16
-
-
Garbaccio, R.M.1
Parmee, E.R.2
-
4
-
-
84937416706
-
The promise and peril of chemical probes
-
Arrowsmith, C. H.; Audia, J. E.; Austin, C.; Baell, J.; Bennett, J.; Blagg, J.; Bountra, C.; Brennan, P. E.; Brown, P. J.; Bunnage, M. E.; Buser-Doepner, C.; Campbell, R. M.; Carter, A. J.; Cohen, P.; Copeland, R. A.; Cravatt, B.; Dahlin, J. L.; Dhanak, D.; Edwards, A. M.; Frederiksen, M.; Frye, S. V.; Gray, N.; Grimshaw, C. E.; Hepworth, D.; Howe, T.; Huber, K. V. M; Jin, J.; Knapp, S.; Kotz, J. D.; Kruger, R. G.; Lowe, D.; Mader, M. M.; Marsden, B.; Mueller-Fahrnow, A.; Müller, S.; O’Hagan, R. C.; Overington, J. P.; Owen, D. R.; Rosenberg, S. H.; Ross, R.; Roth, B.; Schapira, M.; Schreiber, S. L.; Shoichet, B.; Sundström, M.; Superti-Furga, G.; Taunton, J.; Toledo-Sherman, L.; Walpole, C.; Walters, M. A.; Willson, T. M.; Workman, P.; Young, R. N.; Zuercher, W. J. The promise and peril of chemical probes Nat. Chem. Biol. 2015, 11, 536-541 10.1038/nchembio.1867
-
(2015)
Nat. Chem. Biol.
, vol.11
, pp. 536-541
-
-
Arrowsmith, C.H.1
Audia, J.E.2
Austin, C.3
Baell, J.4
Bennett, J.5
Blagg, J.6
Bountra, C.7
Brennan, P.E.8
Brown, P.J.9
Bunnage, M.E.10
Buser-Doepner, C.11
Campbell, R.M.12
Carter, A.J.13
Cohen, P.14
Copeland, R.A.15
Cravatt, B.16
Dahlin, J.L.17
Dhanak, D.18
Edwards, A.M.19
Frederiksen, M.20
Frye, S.V.21
Gray, N.22
Grimshaw, C.E.23
Hepworth, D.24
Howe, T.25
Huber, K.V.M.26
Jin, J.27
Knapp, S.28
Kotz, J.D.29
Kruger, R.G.30
Lowe, D.31
Mader, M.M.32
Marsden, B.33
Mueller-Fahrnow, A.34
Müller, S.35
O’Hagan, R.C.36
Overington, J.P.37
Owen, D.R.38
Rosenberg, S.H.39
Ross, R.40
Roth, B.41
Schapira, M.42
Schreiber, S.L.43
Shoichet, B.44
Sundström, M.45
Superti-Furga, G.46
Taunton, J.47
Toledo-Sherman, L.48
Walpole, C.49
Walters, M.A.50
Willson, T.M.51
Workman, P.52
Young, R.N.53
Zuercher, W.J.54
more..
-
5
-
-
77649234756
-
How to improve R&D productivity: the pharmaceutical industry’s grand challenge
-
Paul, S. M.; Mytelka, D. S.; Dunwiddie, C. T.; Persinger, C. C.; Munos, B. H.; Lindborg, S. R.; Schacht, A. L. How to improve R&D productivity: the pharmaceutical industry’s grand challenge Nat. Rev. Drug Discovery 2010, 9, 203-214 10.1038/nrd3078
-
(2010)
Nat. Rev. Drug Discovery
, vol.9
, pp. 203-214
-
-
Paul, S.M.1
Mytelka, D.S.2
Dunwiddie, C.T.3
Persinger, C.C.4
Munos, B.H.5
Lindborg, S.R.6
Schacht, A.L.7
-
6
-
-
84857737608
-
Multi-parameter optimization: identifying high quality compounds with a balance of properties
-
Segall, M. D. Multi-parameter optimization: identifying high quality compounds with a balance of properties Curr. Pharm. Des. 2012, 18, 1292-1310 10.2174/138161212799436430
-
(2012)
Curr. Pharm. Des.
, vol.18
, pp. 1292-1310
-
-
Segall, M.D.1
-
7
-
-
84864268973
-
Relating molecular properties and in vitro assay results to in vivo drug disposition and toxicity outcomes
-
Sutherland, J. J.; Raymond, J. W.; Stevens, J. L.; Baker, T. K.; Watson, D. E. Relating molecular properties and in vitro assay results to in vivo drug disposition and toxicity outcomes J. Med. Chem. 2012, 55, 6455-6466 10.1021/jm300684u
-
(2012)
J. Med. Chem.
, vol.55
, pp. 6455-6466
-
-
Sutherland, J.J.1
Raymond, J.W.2
Stevens, J.L.3
Baker, T.K.4
Watson, D.E.5
-
8
-
-
80052974259
-
Improving drug candidates by design: focus on physicochemical properties as a means of improving compound disposition and safety
-
Meanwell, N. A. Improving drug candidates by design: focus on physicochemical properties as a means of improving compound disposition and safety Chem. Res. Toxicol. 2011, 24, 1420-1456 10.1021/tx200211v
-
(2011)
Chem. Res. Toxicol.
, vol.24
, pp. 1420-1456
-
-
Meanwell, N.A.1
-
9
-
-
84889581795
-
Chemical predictive modeling to improve compound quality
-
Cumming, J. G.; Davis, A. M.; Muresan, S.; Haeberlein, M.; Chen, H. Chemical predictive modeling to improve compound quality Nat. Rev. Drug Discovery 2013, 12, 948-962 10.1038/nrd4128
-
(2013)
Nat. Rev. Drug Discovery
, vol.12
, pp. 948-962
-
-
Cumming, J.G.1
Davis, A.M.2
Muresan, S.3
Haeberlein, M.4
Chen, H.5
-
10
-
-
84969579958
-
A real-world perspective on molecular design
-
Kuhn, B.; Guba, W.; Hert, J.; Banner, D. W.; Bissantz, C.; Ceccarelli, S. M.; Haap, W.; Körner, M.; Kuglstatter, A.; Lerner, C. D.; Mattei, P.; Neidhart, W.; Pinard, E.; Rudolph, M. G.; Schulz-Gasch, T.; Woltering, T. J.; Stahl, M. A real-world perspective on molecular design J. Med. Chem. 2016, 59, 4087-4102 10.1021/acs.jmedchem.5b01875
-
(2016)
J. Med. Chem.
, vol.59
, pp. 4087-4102
-
-
Kuhn, B.1
Guba, W.2
Hert, J.3
Banner, D.W.4
Bissantz, C.5
Ceccarelli, S.M.6
Haap, W.7
Körner, M.8
Kuglstatter, A.9
Lerner, C.D.10
Mattei, P.11
Neidhart, W.12
Pinard, E.13
Rudolph, M.G.14
Schulz-Gasch, T.15
Woltering, T.J.16
Stahl, M.17
-
11
-
-
84969508669
-
Avoiding missed opportunities by analyzing the sensitivity of our decisions
-
Segall, M. D.; Yusof, I.; Champness, E. J. Avoiding missed opportunities by analyzing the sensitivity of our decisions J. Med. Chem. 2016, 59, 4267-4277 10.1021/acs.jmedchem.5b01921
-
(2016)
J. Med. Chem.
, vol.59
, pp. 4267-4277
-
-
Segall, M.D.1
Yusof, I.2
Champness, E.J.3
-
12
-
-
84887566303
-
Profound methyl effects in drug discovery and a call for new C-H methylation reactions
-
Schönherr, H.; Cernak, T. Profound methyl effects in drug discovery and a call for new C-H methylation reactions Angew. Chem., Int. Ed. 2013, 52, 12256-12267 10.1002/anie.201303207
-
(2013)
Angew. Chem., Int. Ed.
, vol.52
, pp. 12256-12267
-
-
Schönherr, H.1
Cernak, T.2
-
13
-
-
84861017386
-
Methyl effects on protein-ligand binding
-
Leung, C. S.; Leung, S. S. F.; Tirado-Rives, J.; Jorgensen, W. L. Methyl effects on protein-ligand binding J. Med. Chem. 2012, 55, 4489-4500 10.1021/jm3003697
-
(2012)
J. Med. Chem.
, vol.55
, pp. 4489-4500
-
-
Leung, C.S.1
Leung, S.S.F.2
Tirado-Rives, J.3
Jorgensen, W.L.4
-
14
-
-
84875226281
-
N-Substituted azaindoles as potent inhibitors of Cdc7 kinase
-
Bryan, M. C.; Falsey, J. R.; Frohn, M.; Reichelt, A.; Yao, G.; Bartberger, M. D.; Bailis, J. M.; Zalameda, L.; San Miguel, T.; Doherty, E. M.; Allen, J. G. N-Substituted azaindoles as potent inhibitors of Cdc7 kinase Bioorg. Med. Chem. Lett. 2013, 23, 2056-2060 10.1016/j.bmcl.2013.02.007
-
(2013)
Bioorg. Med. Chem. Lett.
, vol.23
, pp. 2056-2060
-
-
Bryan, M.C.1
Falsey, J.R.2
Frohn, M.3
Reichelt, A.4
Yao, G.5
Bartberger, M.D.6
Bailis, J.M.7
Zalameda, L.8
San Miguel, T.9
Doherty, E.M.10
Allen, J.G.11
-
15
-
-
85019266917
-
Molecular design in ligand- and structure-based drug discovery
-
Presented at the; University of Michigan: Ann Arbor, MI, November 25
-
Pennington, L. D. Molecular design in ligand-and structure-based drug discovery. Presented at the University of Michigan Department of Chemistry Seminar Series; University of Michigan: Ann Arbor, MI, November 25, 2014.
-
(2014)
University of Michigan Department of Chemistry Seminar Series
-
-
Pennington, L.D.1
-
16
-
-
85019254909
-
1
-
Presented at the; Eli Lilly & Co. Indianapolis, IN, September 12
-
1. Presented at the Overman Symposium; Eli Lilly & Co.: Indianapolis, IN, September 12, 2013.
-
(2013)
Overman Symposium
-
-
Pennington, L.D.1
-
17
-
-
79955419410
-
Synopsis of some recent tactical application of bioisosteres in drug design
-
Meanwell, N. A. Synopsis of some recent tactical application of bioisosteres in drug design J. Med. Chem. 2011, 54, 2529-2591 10.1021/jm1013693
-
(2011)
J. Med. Chem.
, vol.54
, pp. 2529-2591
-
-
Meanwell, N.A.1
-
18
-
-
84998769715
-
-
Ed. Methods and Principles in Medicinal Chemistry; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim
-
Bioisosteres in Medicinal Chemistry; Brown, N., Ed.; Methods and Principles in Medicinal Chemistry; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, 2012; Vol 54.
-
(2012)
Bioisosteres in Medicinal Chemistry
, vol.54
-
-
Brown, N.1
-
19
-
-
84916222761
-
The influence of bioisosteres in drug design: tactical applications to address developability problems
-
Meanwell, N. A. The influence of bioisosteres in drug design: tactical applications to address developability problems Top. Med. Chem. 2015, 9, 283-382 10.1007/7355_2013_29
-
(2015)
Top. Med. Chem.
, vol.9
, pp. 283-382
-
-
Meanwell, N.A.1
-
21
-
-
20544433165
-
van der Waals volumes and radii
-
Bondi, A. van der Waals volumes and radii J. Phys. Chem. 1964, 68, 441-451 10.1021/j100785a001
-
(1964)
J. Phys. Chem.
, vol.68
, pp. 441-451
-
-
Bondi, A.1
-
22
-
-
0000826617
-
Hydrogen bonding properties of oxygen and nitrogen acceptors in aromatic heterocycles
-
Nobeli, I.; Price, S. L.; Lommerse, J. P. M.; Taylor, R. Hydrogen bonding properties of oxygen and nitrogen acceptors in aromatic heterocycles J. Comput. Chem. 1997, 18, 2060-2074 10.1002/(SICI)1096-987X(199712)18:16<2060::AID-JCC10>3.0.CO;2-S
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 2060-2074
-
-
Nobeli, I.1
Price, S.L.2
Lommerse, J.P.M.3
Taylor, R.4
-
24
-
-
84969592868
-
Hydrogen bond basicity prediction for medicinal chemistry design
-
Kenny, P. W.; Montanari, C. A.; Prokopczyk, I. M.; Ribeiro, J. F. R.; Sartori, G. R. Hydrogen bond basicity prediction for medicinal chemistry design J. Med. Chem. 2016, 59, 4278-4288 10.1021/acs.jmedchem.5b01946
-
(2016)
J. Med. Chem.
, vol.59
, pp. 4278-4288
-
-
Kenny, P.W.1
Montanari, C.A.2
Prokopczyk, I.M.3
Ribeiro, J.F.R.4
Sartori, G.R.5
-
25
-
-
1942472372
-
-
3rd ed. Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany
-
Eicher, T.; Hauptmann, S.; Speicher, A. The Chemistry of Heterocycles: Structures, Reactions, Synthesis, and Applications, 3rd ed.; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2012.
-
(2012)
The Chemistry of Heterocycles: Structures, Reactions, Synthesis, and Applications
-
-
Eicher, T.1
Hauptmann, S.2
Speicher, A.3
-
26
-
-
0034609833
-
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
-
Ertl, P.; Rohde, B.; Selzer, P. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties J. Med. Chem. 2000, 43, 3714-3717 10.1021/jm000942e
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
27
-
-
85019235637
-
-
Calculated log P (CLogP) values were obtained using, version 15.0; PerkinElmer, Inc. 940 Winter Street, Waltham, MA 02451.
-
Calculated log P (CLogP) values were obtained using ChemDraw Professional Software, version 15.0; PerkinElmer, Inc.: 940 Winter Street, Waltham, MA 02451.
-
ChemDraw Professional Software
-
-
-
28
-
-
0001751576
-
Solubility of benzene in water
-
Arnold, D. S.; Plank, C. A.; Erickson, E. E.; Pike, F. P. Solubility of benzene in water Chem. Eng. Data Ser. 1958, 3, 253-256 10.1021/i460004a016
-
(1958)
Chem. Eng. Data Ser.
, vol.3
, pp. 253-256
-
-
Arnold, D.S.1
Plank, C.A.2
Erickson, E.E.3
Pike, F.P.4
-
29
-
-
0006167397
-
Ionization efficiency and ionization energy of cyclic compounds by electron impact
-
Arimura, M.; Yoshikawa, Y. Ionization efficiency and ionization energy of cyclic compounds by electron impact J. Mass Spectrom. Soc. Jpn. 1984, 32, 375-380 10.5702/massspec.32.375
-
(1984)
J. Mass Spectrom. Soc. Jpn.
, vol.32
, pp. 375-380
-
-
Arimura, M.1
Yoshikawa, Y.2
-
30
-
-
85019234859
-
-
The electrostatic potential maps were generated using, version 1.1.8; Wavefunction, Inc. 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612
-
The electrostatic potential maps were generated using Spartan ’14 Software, version 1.1.8; Wavefunction, Inc.: 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612.
-
Spartan ’14 Software
-
-
-
31
-
-
61749087076
-
Effects of heteroatoms on aromatic π-π interactions: benzene-pyridine and pyridine dimer
-
Hohenstein, E. G.; Sherrill, C. D. Effects of heteroatoms on aromatic π-π interactions: benzene-pyridine and pyridine dimer J. Phys. Chem. A 2009, 113, 878-886 10.1021/jp809062x
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 878-886
-
-
Hohenstein, E.G.1
Sherrill, C.D.2
-
32
-
-
84901612107
-
Heteroaromatic π-stacking energy landscapes
-
Huber, R. G.; Margreiter, M. A.; Fuchs, J. E.; von Grafenstein, S.; Tautermann, C. S.; Liedl, K. R.; Fox, T. Heteroaromatic π-stacking energy landscapes J. Chem. Inf. Model. 2014, 54, 1371-1379 10.1021/ci500183u
-
(2014)
J. Chem. Inf. Model.
, vol.54
, pp. 1371-1379
-
-
Huber, R.G.1
Margreiter, M.A.2
Fuchs, J.E.3
Von Grafenstein, S.4
Tautermann, C.S.5
Liedl, K.R.6
Fox, T.7
-
33
-
-
0029967521
-
Cation−π interactions in simple aromatics: electrostatics provide a predictive tool
-
Mecozzi, S.; West, A. P., Jr.; Dougherty, D. A. Cation−π interactions in simple aromatics: electrostatics provide a predictive tool J. Am. Chem. Soc. 1996, 118, 2307-2308 10.1021/ja9539608
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 2307-2308
-
-
Mecozzi, S.1
West, A.P.2
Dougherty, D.A.3
-
34
-
-
0029745052
-
Cation−π interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide
-
Mecozzi, S.; West, A. P., Jr.; Dougherty, D. A. Cation−π interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide Proc. Natl. Acad. Sci. U. S. A. 1996, 93, 10566-10571 10.1073/pnas.93.20.10566
-
(1996)
Proc. Natl. Acad. Sci. U. S. A.
, vol.93
, pp. 10566-10571
-
-
Mecozzi, S.1
West, A.P.2
Dougherty, D.A.3
-
36
-
-
0001501253
-
Benzyl and heteroarylmethyl carbanions: structure and substituent effects
-
Snieckus, V. Ed. JAI: New York
-
Bradamante, S.; Pagani, G. A. Benzyl and heteroarylmethyl carbanions: structure and substituent effects. In Advances in Carbanion Chemistry; Snieckus, V., Ed.; JAI: New York, 1996; Vol. 2, pp 189-263.
-
(1996)
Advances in Carbanion Chemistry
, vol.2
, pp. 189-263
-
-
Bradamante, S.1
Pagani, G.A.2
-
37
-
-
84863856481
-
Mitigating heterocycle metabolism in drug discovery
-
St. Jean, D. J., Jr.; Fotsch, C. Mitigating heterocycle metabolism in drug discovery J. Med. Chem. 2012, 55, 6002-6020 10.1021/jm300343m
-
(2012)
J. Med. Chem.
, vol.55
, pp. 6002-6020
-
-
St. Jean, D.J.1
Fotsch, C.2
-
38
-
-
84929384579
-
A survey of the role of noncovalent sulfur interactions in drug design
-
Beno, B. R.; Yeung, K.-S.; Bartberger, M. D.; Pennington, L. D.; Meanwell, N. A. A survey of the role of noncovalent sulfur interactions in drug design J. Med. Chem. 2015, 58, 4383-4438 10.1021/jm501853m
-
(2015)
J. Med. Chem.
, vol.58
, pp. 4383-4438
-
-
Beno, B.R.1
Yeung, K.-S.2
Bartberger, M.D.3
Pennington, L.D.4
Meanwell, N.A.5
-
39
-
-
77953631827
-
A medicinal chemist’s guide to molecular interactions
-
Bissantz, C.; Kuhn, B.; Stahl, M. A medicinal chemist’s guide to molecular interactions J. Med. Chem. 2010, 53, 5061-5084 10.1021/jm100112j
-
(2010)
J. Med. Chem.
, vol.53
, pp. 5061-5084
-
-
Bissantz, C.1
Kuhn, B.2
Stahl, M.3
-
40
-
-
84862296187
-
Structure modifications that alter the P-glycoprotein efflux properties of compounds
-
Hitchcock, S. A. Structure modifications that alter the P-glycoprotein efflux properties of compounds J. Med. Chem. 2012, 55, 4877-4895 10.1021/jm201136z
-
(2012)
J. Med. Chem.
, vol.55
, pp. 4877-4895
-
-
Hitchcock, S.A.1
-
41
-
-
84867577372
-
How hydrogen bonds impact P-glycoprotein transport and permeability
-
Desai, P. V.; Raub, T. J.; Blanco, M.-J. How hydrogen bonds impact P-glycoprotein transport and permeability Bioorg. Med. Chem. Lett. 2012, 22, 6540-6548 10.1016/j.bmcl.2012.08.059
-
(2012)
Bioorg. Med. Chem. Lett.
, vol.22
, pp. 6540-6548
-
-
Desai, P.V.1
Raub, T.J.2
Blanco, M.-J.3
-
42
-
-
84916198560
-
Tactics to avoid inhibition of cytochrome P450s
-
Leach, A. G. Tactics to avoid inhibition of cytochrome P450s Top. Med. Chem. 2015, 9, 107-158 10.1007/7355_2013_25
-
(2015)
Top. Med. Chem.
, vol.9
, pp. 107-158
-
-
Leach, A.G.1
-
43
-
-
84916240822
-
Avoiding PXR and CAR activation and CYP3A4 enzyme induction
-
Sinz, M. W. Avoiding PXR and CAR activation and CYP3A4 enzyme induction Top. Med. Chem. 2015, 9, 159-190 10.1007/7355_2013_24
-
(2015)
Top. Med. Chem.
, vol.9
, pp. 159-190
-
-
Sinz, M.W.1
-
44
-
-
84916242131
-
Drug discovery versus hERG
-
Leishman, K. J.; Rankovic, Z. Drug discovery versus hERG Top. Med. Chem. 2015, 9, 225-260 10.1007/7355_2014_38
-
(2015)
Top. Med. Chem.
, vol.9
, pp. 225-260
-
-
Leishman, K.J.1
Rankovic, Z.2
-
45
-
-
84655167279
-
1: use of a N-scan SAR strategy to optimize in vitro and in vivo activity
-
1: use of a N-scan SAR strategy to optimize in vitro and in vivo activity Bioorg. Med. Chem. Lett. 2012, 22, 527-531 10.1016/j.bmcl.2011.10.085
-
(2012)
Bioorg. Med. Chem. Lett.
, vol.22
, pp. 527-531
-
-
Pennington, L.D.1
Croghan, M.D.2
Sham, K.K.C.3
Pickrell, A.J.4
Harrington, P.E.5
Frohn, M.J.6
Lanman, B.A.7
Reed, A.B.8
Lee, M.R.9
Xu, H.10
McElvain, M.11
Xu, Y.12
Zhang, X.13
Fiorino, M.14
Horner, M.15
Morrison, H.G.16
Arnett, H.A.17
Fotsch, C.18
Tasker, A.S.19
Wong, M.20
Cee, V.J.21
more..
-
46
-
-
39149090377
-
Statistical analysis of the effects of common chemical substituents on ligand potency
-
Hajduk, P. J.; Sauer, D. R. Statistical analysis of the effects of common chemical substituents on ligand potency J. Med. Chem. 2008, 51, 553-564 10.1021/jm070838y
-
(2008)
J. Med. Chem.
, vol.51
, pp. 553-564
-
-
Hajduk, P.J.1
Sauer, D.R.2
-
47
-
-
84901655969
-
Specific chemical changes leading to consistent potency increases in structurally diverse active compounds
-
Dimova, D.; Stumpfe, D.; Bajorath, J. Specific chemical changes leading to consistent potency increases in structurally diverse active compounds MedChemComm 2014, 5, 742-749 10.1039/c4md00029c
-
(2014)
MedChemComm
, vol.5
, pp. 742-749
-
-
Dimova, D.1
Stumpfe, D.2
Bajorath, J.3
-
48
-
-
78049415439
-
Chemical substitutions that introduce activity cliffs across different compound classes and biological targets
-
Wassermann, A. M.; Bajorath, J. Chemical substitutions that introduce activity cliffs across different compound classes and biological targets J. Chem. Inf. Model. 2010, 50, 1248-1256 10.1021/ci1001845
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1248-1256
-
-
Wassermann, A.M.1
Bajorath, J.2
-
49
-
-
79953659281
-
Large-scale exploration of bioisosteric replacements on the basis of matched molecular pairs
-
Wassermann, A. M.; Bajorath, J. Large-scale exploration of bioisosteric replacements on the basis of matched molecular pairs Future Med. Chem. 2011, 3, 425-436 10.4155/fmc.10.293
-
(2011)
Future Med. Chem.
, vol.3
, pp. 425-436
-
-
Wassermann, A.M.1
Bajorath, J.2
-
50
-
-
79958283190
-
Extraction of tacit knowledge from large ADME data sets via pairwise analysis
-
Keefer, C. E.; Chang, G.; Kauffman, G. W. Extraction of tacit knowledge from large ADME data sets via pairwise analysis Bioorg. Med. Chem. 2011, 19, 3739-3749 10.1016/j.bmc.2011.05.003
-
(2011)
Bioorg. Med. Chem.
, vol.19
, pp. 3739-3749
-
-
Keefer, C.E.1
Chang, G.2
Kauffman, G.W.3
-
51
-
-
85003844975
-
A multi-endpoint matched molecular pair (MMP) analysis of 6-membered heterocycles
-
Chang, G.; Huard, K.; Kauffman, G. W.; Stepan, A. F.; Keefer, C. E. A multi-endpoint matched molecular pair (MMP) analysis of 6-membered heterocycles Bioorg. Med. Chem. 2017, 25, 381-388 10.1016/j.bmc.2016.11.004
-
(2017)
Bioorg. Med. Chem.
, vol.25
, pp. 381-388
-
-
Chang, G.1
Huard, K.2
Kauffman, G.W.3
Stepan, A.F.4
Keefer, C.E.5
-
52
-
-
84900329790
-
Matched molecular pair analysis: significance and the impact of experimental uncertainty
-
Kramer, C.; Fuchs, J. E.; Whitebread, S.; Gedeck, P.; Liedl, K. R. Matched molecular pair analysis: significance and the impact of experimental uncertainty J. Med. Chem. 2014, 57, 3786-3802 10.1021/jm500317a
-
(2014)
J. Med. Chem.
, vol.57
, pp. 3786-3802
-
-
Kramer, C.1
Fuchs, J.E.2
Whitebread, S.3
Gedeck, P.4
Liedl, K.R.5
-
53
-
-
84914811548
-
Matched molecular pair-based data sets for computer-aided medicinal chemistry
-
Hu, Y.; de la Vega de León, A.; Zhang, B.; Bajorath, J. Matched molecular pair-based data sets for computer-aided medicinal chemistry F1000Research 2014, 10.12688/f1000research.3-36.v1
-
(2014)
F1000Research
-
-
Hu, Y.1
De La Vega de León, A.2
Zhang, B.3
Bajorath, J.4
-
54
-
-
85019225783
-
Data sets of MMP-cliffs, SAR transfer series and RECAP-MMPs
-
Hu, Y.; de la Vega de León, A.; Zhang, B.; Bajorath, J. Data sets of MMP-cliffs, SAR transfer series and RECAP-MMPs Zenodo 2014, 10.5281/zenodo.7750
-
(2014)
Zenodo
-
-
Hu, Y.1
De La Vega de León, A.2
Zhang, B.3
Bajorath, J.4
-
55
-
-
84890826603
-
Matched molecular pairs derived by retrosynthetic fragmentation
-
de la Vega de León, A.; Bajorath, J. Matched molecular pairs derived by retrosynthetic fragmentation MedChemComm 2014, 5, 64-67 10.1039/C3MD00259D
-
(2014)
MedChemComm
, vol.5
, pp. 64-67
-
-
De La Vega de León, A.1
Bajorath, J.2
-
56
-
-
77951983007
-
Drug- and lead-likeness, target class, and molecular diversity analysis of 7.9 million commercially available organic compounds provided by 29 suppliers
-
Chuprina, A.; Lukin, O.; Demoiseaux, R.; Buzko, A.; Shivanyuk, A. Drug-and lead-likeness, target class, and molecular diversity analysis of 7.9 million commercially available organic compounds provided by 29 suppliers J. Chem. Inf. Model. 2010, 50, 470-479 10.1021/ci900464s
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 470-479
-
-
Chuprina, A.1
Lukin, O.2
Demoiseaux, R.3
Buzko, A.4
Shivanyuk, A.5
-
57
-
-
84856134589
-
Lead-oriented synthesis: a new opportunity for synthetic chemistry
-
Nadin, A.; Hattotuwagama, C.; Churcher, I. Lead-oriented synthesis: a new opportunity for synthetic chemistry Angew. Chem., Int. Ed. 2012, 51, 1114-1122 10.1002/anie.201105840
-
(2012)
Angew. Chem., Int. Ed.
, vol.51
, pp. 1114-1122
-
-
Nadin, A.1
Hattotuwagama, C.2
Churcher, I.3
-
58
-
-
77950560159
-
An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs
-
Perola, E. An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs J. Med. Chem. 2010, 53, 2986-2997 10.1021/jm100118x
-
(2010)
J. Med. Chem.
, vol.53
, pp. 2986-2997
-
-
Perola, E.1
-
59
-
-
79960228477
-
Quantitatively interpreted enhanced inhibition of cytochrome P450s by heteroaromatic rings containing nitrogen
-
Leach, A. G.; Kidley, N. J. Quantitatively interpreted enhanced inhibition of cytochrome P450s by heteroaromatic rings containing nitrogen J. Chem. Inf. Model. 2011, 51, 1048-1063 10.1021/ci2000506
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 1048-1063
-
-
Leach, A.G.1
Kidley, N.J.2
-
60
-
-
84865491027
-
The developability of heteroaromatic and heteroaliphatic rings-do some have a better pedigree as potential drug molecules than others?
-
Ritchie, T. J.; Macdonald, S. J. F.; Peace, S.; Pickett, S. D.; Luscombe, C. N. The developability of heteroaromatic and heteroaliphatic rings-do some have a better pedigree as potential drug molecules than others? MedChemComm 2012, 3, 1062-1069 10.1039/c2md20111a
-
(2012)
MedChemComm
, vol.3
, pp. 1062-1069
-
-
Ritchie, T.J.1
Macdonald, S.J.F.2
Peace, S.3
Pickett, S.D.4
Luscombe, C.N.5
-
61
-
-
84924980823
-
Significance of aldehyde oxidase during drug development: effects on drug metabolism, pharmacokinetics, toxicity, and efficacy
-
Sanoh, S.; Tayama, Y.; Sugihara, K.; Kitamura, S.; Ohta, S. Significance of aldehyde oxidase during drug development: effects on drug metabolism, pharmacokinetics, toxicity, and efficacy Drug Metab. Pharmacokinet. 2015, 30, 52-63 10.1016/j.dmpk.2014.10.009
-
(2015)
Drug Metab. Pharmacokinet.
, vol.30
, pp. 52-63
-
-
Sanoh, S.1
Tayama, Y.2
Sugihara, K.3
Kitamura, S.4
Ohta, S.5
-
62
-
-
84872445053
-
Strategies for a comprehensive understanding of metabolism by aldehyde oxidase
-
Hutzler, J. M.; Obach, R. S.; Dalvie, D.; Zientek, M. A. Strategies for a comprehensive understanding of metabolism by aldehyde oxidase Expert Opin. Drug Metab. Toxicol. 2013, 9, 153-168 10.1517/17425255.2013.738668
-
(2013)
Expert Opin. Drug Metab. Toxicol.
, vol.9
, pp. 153-168
-
-
Hutzler, J.M.1
Obach, R.S.2
Dalvie, D.3
Zientek, M.A.4
-
63
-
-
84920194283
-
Analysis of the structural diversity, substitution patterns, and frequency of nitrogen heterocycles among U.S. FDA approved pharmaceuticals
-
Vitaku, E.; Smith, D. T.; Njardarson, J. T. Analysis of the structural diversity, substitution patterns, and frequency of nitrogen heterocycles among U.S. FDA approved pharmaceuticals J. Med. Chem. 2014, 57, 10257-10274 10.1021/jm501100b
-
(2014)
J. Med. Chem.
, vol.57
, pp. 10257-10274
-
-
Vitaku, E.1
Smith, D.T.2
Njardarson, J.T.3
-
64
-
-
84898721607
-
Rings in drugs
-
Taylor, R. D.; MacCoss, M.; Lawson, A. D. G. Rings in drugs J. Med. Chem. 2014, 57, 5845-5859 10.1021/jm4017625
-
(2014)
J. Med. Chem.
, vol.57
, pp. 5845-5859
-
-
Taylor, R.D.1
MacCoss, M.2
Lawson, A.D.G.3
-
65
-
-
84918564366
-
Acidic and basic drugs in medicinal chemistry: a perspective
-
Charifson, P. S.; Walters, W. P. Acidic and basic drugs in medicinal chemistry: a perspective J. Med. Chem. 2014, 57, 9701-9717 10.1021/jm501000a
-
(2014)
J. Med. Chem.
, vol.57
, pp. 9701-9717
-
-
Charifson, P.S.1
Walters, W.P.2
-
66
-
-
37049088511
-
Thermodynamics of solute transfer from water to hexadecane
-
Abraham, M. H.; Whiting, G. S.; Fuchs, R.; Chambers, E. J. Thermodynamics of solute transfer from water to hexadecane J. Chem. Soc., Perkin Trans. 2 1990, 1990, 291-300 10.1039/p29900000291
-
(1990)
J. Chem. Soc., Perkin Trans. 2
, vol.1990
, pp. 291-300
-
-
Abraham, M.H.1
Whiting, G.S.2
Fuchs, R.3
Chambers, E.J.4
-
67
-
-
70350315092
-
Energetics of displacing water molecules from protein binding sites: consequences for lead optimization
-
Michel, J.; Tirado-Rives, J.; Jorgensen, W. L. J. Energetics of displacing water molecules from protein binding sites: consequences for lead optimization J. Am. Chem. Soc. 2009, 131, 15403-15411 10.1021/ja906058w
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 15403-15411
-
-
Michel, J.1
Tirado-Rives, J.2
Jorgensen, W.L.J.3
-
68
-
-
84867804995
-
3 receptor ligands
-
3 receptor ligands J. Med. Chem. 2012, 55, 8603-8614 10.1021/jm300801u
-
(2012)
J. Med. Chem.
, vol.55
, pp. 8603-8614
-
-
Verheij, M.H.P.1
Thompson, A.J.2
Van Muijlwijk-Koezen, J.E.3
Lummis, S.C.R.4
Leurs, R.5
De Esch, I.J.P.6
-
69
-
-
84906545550
-
3 receptor
-
3 receptor Nature 2014, 512, 276-281 10.1038/nature13552
-
(2014)
Nature
, vol.512
, pp. 276-281
-
-
Hassaine, G.1
Deluz, C.2
Grasso, L.3
Wyss, R.4
Tol, M.B.5
Hovius, R.6
Graff, A.7
Stahlberg, H.8
Tomizaki, T.9
Desmyter, A.10
Moreau, C.11
Li, X.-D.12
Poitevin, F.13
Vogel, H.14
Nury, H.15
-
70
-
-
70349635705
-
Structure-activity relationships of adenine and deazaadenine derivatives as ligands for adenine receptors, a new purinergic receptor family
-
Borrmann, T.; Abdelrahman, A.; Volpini, R.; Lambertucci, C.; Alksnis, E.; Gorzalka, S.; Knospe, M.; Schiedel, A. C.; Cristalli, G.; Müller, C. E. Structure-activity relationships of adenine and deazaadenine derivatives as ligands for adenine receptors, a new purinergic receptor family J. Med. Chem. 2009, 52, 5974-5989 10.1021/jm9006356
-
(2009)
J. Med. Chem.
, vol.52
, pp. 5974-5989
-
-
Borrmann, T.1
Abdelrahman, A.2
Volpini, R.3
Lambertucci, C.4
Alksnis, E.5
Gorzalka, S.6
Knospe, M.7
Schiedel, A.C.8
Cristalli, G.9
Müller, C.E.10
-
71
-
-
0028915714
-
Search for new purine- and ribose-modified adenosine analogues as selective agonists and antagonists at adenosine receptors
-
Siddiqi, S. M.; Jacobson, K. A.; Esker, J. L.; Olah, M. E.; Ji, X.-D.; Melman, N.; Tiwari, K. N.; Secrist, J. A., III; Schneller, S. W.; Cristalli, G.; Stiles, G. L.; Johnson, C. R.; IJzerman, A. P. Search for new purine-and ribose-modified adenosine analogues as selective agonists and antagonists at adenosine receptors J. Med. Chem. 1995, 38, 1174-1188 10.1021/jm00007a014
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1174-1188
-
-
Siddiqi, S.M.1
Jacobson, K.A.2
Esker, J.L.3
Olah, M.E.4
Ji, X.-D.5
Melman, N.6
Tiwari, K.N.7
Secrist, J.A.8
Schneller, S.W.9
Cristalli, G.10
Stiles, G.L.11
Johnson, C.R.12
IJzerman, A.P.13
-
72
-
-
84933038083
-
Structure-activity relationships of neplanocin A analogues as S-adenosylhomocysteine hydrolase inhibitors and their antiviral and antitumor activities
-
Chandra, G.; Moon, Y. W.; Lee, Y.; Jang, J. Y.; Song, J.; Nayak, A.; Oh, K.; Mulamoottil, V. A.; Sahu, P. K.; Kim, G.; Chang, T.-S.; Noh, M.; Lee, S. K.; Choi, S.; Jeong, L. S. Structure-activity relationships of neplanocin A analogues as S-adenosylhomocysteine hydrolase inhibitors and their antiviral and antitumor activities J. Med. Chem. 2015, 58, 5108-5120 10.1021/acs.jmedchem.5b00553
-
(2015)
J. Med. Chem.
, vol.58
, pp. 5108-5120
-
-
Chandra, G.1
Moon, Y.W.2
Lee, Y.3
Jang, J.Y.4
Song, J.5
Nayak, A.6
Oh, K.7
Mulamoottil, V.A.8
Sahu, P.K.9
Kim, G.10
Chang, T.-S.11
Noh, M.12
Lee, S.K.13
Choi, S.14
Jeong, L.S.15
-
73
-
-
84889247553
-
Design, synthesis, and biological evaluation of 14-heteroaromatic-substituted naltrexone derivatives: pharmacological profile switch from mu opioid receptor selectivity to mu/kappa opioid receptor dual selectivity
-
Yuan, Y.; Zaidi, S. A.; Elbegdorj, O.; Aschenbach, L. C. K.; Li, G.; Stevens, D. L.; Scoggins, K. L.; Dewey, W. L.; Selley, D. E.; Zhang, Y. Design, synthesis, and biological evaluation of 14-heteroaromatic-substituted naltrexone derivatives: pharmacological profile switch from mu opioid receptor selectivity to mu/kappa opioid receptor dual selectivity J. Med. Chem. 2013, 56, 9156-9169 10.1021/jm4012214
-
(2013)
J. Med. Chem.
, vol.56
, pp. 9156-9169
-
-
Yuan, Y.1
Zaidi, S.A.2
Elbegdorj, O.3
Aschenbach, L.C.K.4
Li, G.5
Stevens, D.L.6
Scoggins, K.L.7
Dewey, W.L.8
Selley, D.E.9
Zhang, Y.10
-
74
-
-
84953226350
-
S-X) interaction for conformational constraint
-
S-X) interaction for conformational constraint J. Med. Chem. 2015, 58, 9663-9679 10.1021/acs.jmedchem.5b01367
-
(2015)
J. Med. Chem.
, vol.58
, pp. 9663-9679
-
-
Pennington, L.D.1
Bartberger, M.D.2
Croghan, M.D.3
Andrews, K.L.4
Ashton, K.S.5
Bourbeau, M.P.6
Chen, J.7
Chmait, S.8
Cupples, R.9
Fotsch, C.10
Helmering, J.11
Hong, F.-T.12
Hungate, R.W.13
Jordan, S.R.14
Kong, K.15
Liu, L.16
Michelsen, K.17
Moyer, C.18
Nishimura, N.19
Norman, M.H.20
Reichelt, A.21
Siegmund, A.C.22
Sivits, G.23
Tadesse, S.24
Tegley, C.M.25
Van, G.26
Yang, K.C.27
Yao, G.28
Zhang, J.29
Lloyd, D.J.30
Hale, C.31
St. Jean, D.J.32
more..
-
75
-
-
84942279582
-
Identification of purines and 7-deazapurines as potent and selective type I inhibitors of troponin I-interacting kinase (TNNI3K)
-
Lawhorn, B. G.; Philp, J.; Zhao, Y.; Louer, C.; Hammond, M.; Cheung, M.; Fries, H.; Graves, A. P.; Shewchuk, L.; Wang, L.; Cottom, J. E.; Qi, H.; Zhao, H.; Totoritis, R.; Zhang, G.; Schwartz, B.; Li, H.; Sweitzer, S.; Holt, D. A.; Gatto, G. J., Jr.; Kallander, L. S. Identification of purines and 7-deazapurines as potent and selective type I inhibitors of troponin I-interacting kinase (TNNI3K) J. Med. Chem. 2015, 58, 7431-7448 10.1021/acs.jmedchem.5b00931
-
(2015)
J. Med. Chem.
, vol.58
, pp. 7431-7448
-
-
Lawhorn, B.G.1
Philp, J.2
Zhao, Y.3
Louer, C.4
Hammond, M.5
Cheung, M.6
Fries, H.7
Graves, A.P.8
Shewchuk, L.9
Wang, L.10
Cottom, J.E.11
Qi, H.12
Zhao, H.13
Totoritis, R.14
Zhang, G.15
Schwartz, B.16
Li, H.17
Sweitzer, S.18
Holt, D.A.19
Gatto, G.J.20
Kallander, L.S.21
more..
-
76
-
-
69049103114
-
Discovery of a novel class of phosphodiesterase 10A inhibitors and identification of clinical candidate 2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the treatment of schizophrenia
-
Verhoest, P. R.; Chapin, D. S.; Corman, M.; Fonseca, K.; Harms, J. F.; Hou, X.; Marr, E. S.; Menniti, F. S.; Nelson, F.; O’Connor, R.; Pandit, J.; Proulx-LaFrance, C.; Schmidt, A. W.; Schmidt, C. J.; Suiciak, J. A.; Liras, S. Discovery of a novel class of phosphodiesterase 10A inhibitors and identification of clinical candidate 2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the treatment of schizophrenia J. Med. Chem. 2009, 52, 5188-5196 10.1021/jm900521k
-
(2009)
J. Med. Chem.
, vol.52
, pp. 5188-5196
-
-
Verhoest, P.R.1
Chapin, D.S.2
Corman, M.3
Fonseca, K.4
Harms, J.F.5
Hou, X.6
Marr, E.S.7
Menniti, F.S.8
Nelson, F.9
O’Connor, R.10
Pandit, J.11
Proulx-LaFrance, C.12
Schmidt, A.W.13
Schmidt, C.J.14
Suiciak, J.A.15
Liras, S.16
-
77
-
-
39149143359
-
Cdc7 kinase inhibitors: pyrrolopyridinones as potential antitumor agents. 1. Synthesis and structure-activity relationships
-
Vanotti, E.; Amici, R.; Bargiotti, A.; Berthelsen, J.; Bosotti, R.; Ciavolella, A.; Cirla, A.; Cristiani, C.; D’Alessio, R.; Forte, B.; Isacchi, A.; Martina, K.; Menichincheri, M.; Molinari, A.; Montagnoli, A.; Orsini, P.; Pillan, A.; Roletto, F.; Scolaro, A.; Tibolla, M.; Valsasina, B.; Varasi, M.; Volpi, D.; Santocanale, C. Cdc7 kinase inhibitors: pyrrolopyridinones as potential antitumor agents. 1. Synthesis and structure-activity relationships J. Med. Chem. 2008, 51, 487-501 10.1021/jm700956r
-
(2008)
J. Med. Chem.
, vol.51
, pp. 487-501
-
-
Vanotti, E.1
Amici, R.2
Bargiotti, A.3
Berthelsen, J.4
Bosotti, R.5
Ciavolella, A.6
Cirla, A.7
Cristiani, C.8
D’Alessio, R.9
Forte, B.10
Isacchi, A.11
Martina, K.12
Menichincheri, M.13
Molinari, A.14
Montagnoli, A.15
Orsini, P.16
Pillan, A.17
Roletto, F.18
Scolaro, A.19
Tibolla, M.20
Valsasina, B.21
Varasi, M.22
Volpi, D.23
Santocanale, C.24
more..
-
78
-
-
78751668859
-
Discovery and SAR of 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-8-carboxylic Acid (CX-4945), the first clinical stage inhibitor of protein kinase CK2 for the treatment of cancer
-
Pierre, F.; Chua, P. C.; O’Brien, S. E.; Siddiqui-Jain, A.; Bourbon, P.; Haddach, M.; Michaux, J.; Nagasawa, J.; Schwaebe, M. K.; Stefan, E.; Vialettes, A.; Whitten, J. P.; Chen, T. K.; Darjania, L.; Stansfield, R.; Anderes, K.; Bliesath, J.; Drygin, D.; Ho, C.; Omori, M.; Proffitt, C.; Streiner, N.; Trent, K.; Rice, W. G.; Ryckman, D. M. Discovery and SAR of 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-8-carboxylic Acid (CX-4945), the first clinical stage inhibitor of protein kinase CK2 for the treatment of cancer J. Med. Chem. 2011, 54, 635-654 10.1021/jm101251q
-
(2011)
J. Med. Chem.
, vol.54
, pp. 635-654
-
-
Pierre, F.1
Chua, P.C.2
O’Brien, S.E.3
Siddiqui-Jain, A.4
Bourbon, P.5
Haddach, M.6
Michaux, J.7
Nagasawa, J.8
Schwaebe, M.K.9
Stefan, E.10
Vialettes, A.11
Whitten, J.P.12
Chen, T.K.13
Darjania, L.14
Stansfield, R.15
Anderes, K.16
Bliesath, J.17
Drygin, D.18
Ho, C.19
Omori, M.20
Proffitt, C.21
Streiner, N.22
Trent, K.23
Rice, W.G.24
Ryckman, D.M.25
more..
-
79
-
-
84923878590
-
Overcoming mutagenicity and ion channel activity: optimization of selective spleen tyrosine kinase inhibitors
-
Ellis, J. M.; Altman, M. D.; Bass, A.; Butcher, J. W.; Byford, A. J.; Donofrio, A.; Galloway, S.; Haidle, A. M.; Jewell, J.; Kelly, N.; Leccese, E. K.; Lee, S.; Maddess, M.; Miller, J. R.; Moy, L. Y.; Osimboni, E.; Otte, R. D.; Reddy, M. V.; Spencer, K.; Sun, B.; Vincent, S. H.; Ward, G. J.; Woo, G. H. C.; Yang, C.; Houshyar, H.; Northrup, A. B. Overcoming mutagenicity and ion channel activity: optimization of selective spleen tyrosine kinase inhibitors J. Med. Chem. 2015, 58, 1929-1939 10.1021/jm5018169
-
(2015)
J. Med. Chem.
, vol.58
, pp. 1929-1939
-
-
Ellis, J.M.1
Altman, M.D.2
Bass, A.3
Butcher, J.W.4
Byford, A.J.5
Donofrio, A.6
Galloway, S.7
Haidle, A.M.8
Jewell, J.9
Kelly, N.10
Leccese, E.K.11
Lee, S.12
Maddess, M.13
Miller, J.R.14
Moy, L.Y.15
Osimboni, E.16
Otte, R.D.17
Reddy, M.V.18
Spencer, K.19
Sun, B.20
Vincent, S.H.21
Ward, G.J.22
Woo, G.H.C.23
Yang, C.24
Houshyar, H.25
Northrup, A.B.26
more..
-
80
-
-
79952792112
-
Discovery and optimization of a series of benzothiazole phosphoinositide 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) dual inhibitors
-
D’Angelo, N. D.; Kim, T.-S.; Andrews, K.; Booker, S. K.; Caenepeel, S.; Chen, K.; D’Amico, D.; Freeman, D.; Jiang, J.; Liu, L.; McCarter, J. D.; San Miguel, T.; Mullady, E. L.; Schrag, M.; Subramanian, R.; Tang, J.; Wahl, R. C.; Wang, L.; Whittington, D. A.; Wu, T.; Xi, N.; Xu, Y.; Yakowec, P.; Yang, K.; Zalameda, L. P.; Zhang, N.; Hughes, P.; Norman, M. H. Discovery and optimization of a series of benzothiazole phosphoinositide 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) dual inhibitors J. Med. Chem. 2011, 54, 1789-1811 10.1021/jm1014605
-
(2011)
J. Med. Chem.
, vol.54
, pp. 1789-1811
-
-
D’Angelo, N.D.1
Kim, T.-S.2
Andrews, K.3
Booker, S.K.4
Caenepeel, S.5
Chen, K.6
D’Amico, D.7
Freeman, D.8
Jiang, J.9
Liu, L.10
McCarter, J.D.11
San Miguel, T.12
Mullady, E.L.13
Schrag, M.14
Subramanian, R.15
Tang, J.16
Wahl, R.C.17
Wang, L.18
Whittington, D.A.19
Wu, T.20
Xi, N.21
Xu, Y.22
Yakowec, P.23
Yang, K.24
Zalameda, L.P.25
Zhang, N.26
Hughes, P.27
Norman, M.H.28
more..
-
81
-
-
84939202237
-
Discovery and optimization of a porcupine inhibitor
-
Duraiswamy, A. J.; Lee, M. A.; Madan, B.; Ang, S. H.; Tan, E. S. W.; Cheong, W. W. V.; Ke, Z.; Pendharkar, V.; Ding, L. J.; Chew, Y. S.; Manoharan, V.; Sangthongpitag, K.; Alam, J.; Poulsen, A.; Ho, S. Y.; Virshup, D. M.; Keller, T. H. Discovery and optimization of a porcupine inhibitor J. Med. Chem. 2015, 58, 5889-5899 10.1021/acs.jmedchem.5b00507
-
(2015)
J. Med. Chem.
, vol.58
, pp. 5889-5899
-
-
Duraiswamy, A.J.1
Lee, M.A.2
Madan, B.3
Ang, S.H.4
Tan, E.S.W.5
Cheong, W.W.V.6
Ke, Z.7
Pendharkar, V.8
Ding, L.J.9
Chew, Y.S.10
Manoharan, V.11
Sangthongpitag, K.12
Alam, J.13
Poulsen, A.14
Ho, S.Y.15
Virshup, D.M.16
Keller, T.H.17
-
82
-
-
77951143988
-
Discovery of novel 6,6-heterocycles as transient receptor potential vanilloid (TRPV1) antagonists
-
Blum, C. A.; Caldwell, T.; Zheng, X.; Bakthavatchalam, R.; Capitosti, S.; Brielmann, H.; De Lombaert, S.; Kershaw, M. T.; Matson, D.; Krause, J. E.; Cortright, D.; Crandall, M.; Martin, W. J.; Murphy, B. A.; Boyce, S.; Jones, A. B.; Mason, G.; Rycroft, W.; Perrett, H.; Conley, R.; Burnaby-Davies, N.; Chenard, B. L.; Hodgetts, K. J. Discovery of novel 6,6-heterocycles as transient receptor potential vanilloid (TRPV1) antagonists J. Med. Chem. 2010, 53, 3330-3348 10.1021/jm100051g
-
(2010)
J. Med. Chem.
, vol.53
, pp. 3330-3348
-
-
Blum, C.A.1
Caldwell, T.2
Zheng, X.3
Bakthavatchalam, R.4
Capitosti, S.5
Brielmann, H.6
De Lombaert, S.7
Kershaw, M.T.8
Matson, D.9
Krause, J.E.10
Cortright, D.11
Crandall, M.12
Martin, W.J.13
Murphy, B.A.14
Boyce, S.15
Jones, A.B.16
Mason, G.17
Rycroft, W.18
Perrett, H.19
Conley, R.20
Burnaby-Davies, N.21
Chenard, B.L.22
Hodgetts, K.J.23
more..
-
83
-
-
84894050488
-
Diversity-oriented synthesis yields a new drug lead for treatment of Chagas disease
-
Dandapani, S.; Germain, A. R.; Jewett, I.; le Quement, S.; Marie, J.-C.; Muncipinto, G.; Duvall, J. R.; Carmody, L. C.; Perez, J. R.; Engel, J. C.; Gut, J.; Kellar, D.; Siqueira-Neto, J. L.; McKerrow, J. H.; Kaiser, M.; Rodriguez, A.; Palmer, M. A.; Foley, M.; Schreiber, S. L.; Munoz, B. Diversity-oriented synthesis yields a new drug lead for treatment of Chagas disease ACS Med. Chem. Lett. 2014, 5, 149-153 10.1021/ml400403u
-
(2014)
ACS Med. Chem. Lett.
, vol.5
, pp. 149-153
-
-
Dandapani, S.1
Germain, A.R.2
Jewett, I.3
Le Quement, S.4
Marie, J.-C.5
Muncipinto, G.6
Duvall, J.R.7
Carmody, L.C.8
Perez, J.R.9
Engel, J.C.10
Gut, J.11
Kellar, D.12
Siqueira-Neto, J.L.13
McKerrow, J.H.14
Kaiser, M.15
Rodriguez, A.16
Palmer, M.A.17
Foley, M.18
Schreiber, S.L.19
Munoz, B.20
more..
-
84
-
-
84974530317
-
Discovery of substituted 1H-pyrazolo[3,4-b]pyridine derivatives as potent and selective FGFR kinase inhibitors
-
Zhao, B.; Li, Y.; Xu, P.; Dai, Y.; Luo, C.; Sun, Y.; Ai, J.; Geng, M.; Duan, W. Discovery of substituted 1H-pyrazolo[3,4-b]pyridine derivatives as potent and selective FGFR kinase inhibitors ACS Med. Chem. Lett. 2016, 7, 629-634 10.1021/acsmedchemlett.6b00066
-
(2016)
ACS Med. Chem. Lett.
, vol.7
, pp. 629-634
-
-
Zhao, B.1
Li, Y.2
Xu, P.3
Dai, Y.4
Luo, C.5
Sun, Y.6
Ai, J.7
Geng, M.8
Duan, W.9
-
85
-
-
84937458800
-
A selective prostaglandin E2 receptor subtype 2 (EP2) antagonist increases the macrophage-mediated clearance of amyloid-beta plaques
-
Fox, B. M.; Beck, H. P.; Roveto, P. M.; Kayser, F.; Cheng, Q.; Dou, H.; Williamson, T.; Treanor, J.; Liu, H.; Jin, L.; Xu, G.; Ma, J.; Wang, S.; Olson, S. H. A selective prostaglandin E2 receptor subtype 2 (EP2) antagonist increases the macrophage-mediated clearance of amyloid-beta plaques J. Med. Chem. 2015, 58, 5256-5273 10.1021/acs.jmedchem.5b00567
-
(2015)
J. Med. Chem.
, vol.58
, pp. 5256-5273
-
-
Fox, B.M.1
Beck, H.P.2
Roveto, P.M.3
Kayser, F.4
Cheng, Q.5
Dou, H.6
Williamson, T.7
Treanor, J.8
Liu, H.9
Jin, L.10
Xu, G.11
Ma, J.12
Wang, S.13
Olson, S.H.14
-
86
-
-
84923911728
-
Bis-aryl urea derivatives as potent and selective LIM kinase (Limk) inhibitors
-
Yin, Y.; Zheng, K.; Eid, N.; Howard, S.; Jeong, J.-H.; Yi, F.; Guo, J.; Park, C. M.; Bibian, M.; Wu, W.; Hernandez, P.; Park, H.; Wu, Y.; Luo, J.-L.; LoGrasso, P. V.; Feng, Y. Bis-aryl urea derivatives as potent and selective LIM kinase (Limk) inhibitors J. Med. Chem. 2015, 58, 1846-1861 10.1021/jm501680m
-
(2015)
J. Med. Chem.
, vol.58
, pp. 1846-1861
-
-
Yin, Y.1
Zheng, K.2
Eid, N.3
Howard, S.4
Jeong, J.-H.5
Yi, F.6
Guo, J.7
Park, C.M.8
Bibian, M.9
Wu, W.10
Hernandez, P.11
Park, H.12
Wu, Y.13
Luo, J.-L.14
LoGrasso, P.V.15
Feng, Y.16
-
87
-
-
84899573074
-
Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3
-
Li, Z.; Wang, X.; Eksterowicz, J.; Gribble, M. W., Jr.; Alba, G. Q.; Ayres, M.; Carlson, T. J.; Chen, A.; Chen, X.; Cho, R.; Connors, R. V.; DeGraffenreid, M.; Deignan, J. T.; Duquette, J.; Fan, P.; Fisher, B.; Fu, J.; Huard, J. N.; Kaizerman, J.; Keegan, K. S.; Li, C.; Li, K.; Li, Y.; Liang, L.; Liu, W.; Lively, S. E.; Lo, M.-C.; Ma, J.; McMinn, D. L.; Mihalic, J. T.; Modi, K.; Ngo, R.; Pattabiraman, K.; Piper, D. E.; Queva, C.; Ragains, M. L.; Suchomel, J.; Thibault, S.; Walker, N.; Wang, X.; Wang, Z.; Wanska, M.; Wehn, P. M.; Weidner, M. F.; Zhang, A. J.; Zhao, X.; Kamb, A.; Wickramasinghe, D.; Dai, K.; McGee, L. R.; Medina, J. C. Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3 J. Med. Chem. 2014, 57, 3430-3449 10.1021/jm500118j
-
(2014)
J. Med. Chem.
, vol.57
, pp. 3430-3449
-
-
Li, Z.1
Wang, X.2
Eksterowicz, J.3
Gribble, M.W.4
Alba, G.Q.5
Ayres, M.6
Carlson, T.J.7
Chen, A.8
Chen, X.9
Cho, R.10
Connors, R.V.11
DeGraffenreid, M.12
Deignan, J.T.13
Duquette, J.14
Fan, P.15
Fisher, B.16
Fu, J.17
Huard, J.N.18
Kaizerman, J.19
Keegan, K.S.20
Li, C.21
Li, K.22
Li, Y.23
Liang, L.24
Liu, W.25
Lively, S.E.26
Lo, M.-C.27
Ma, J.28
McMinn, D.L.29
Mihalic, J.T.30
Modi, K.31
Ngo, R.32
Pattabiraman, K.33
Piper, D.E.34
Queva, C.35
Ragains, M.L.36
Suchomel, J.37
Thibault, S.38
Walker, N.39
Wang, X.40
Wang, Z.41
Wanska, M.42
Wehn, P.M.43
Weidner, M.F.44
Zhang, A.J.45
Zhao, X.46
Kamb, A.47
Wickramasinghe, D.48
Dai, K.49
McGee, L.R.50
Medina, J.C.51
more..
-
88
-
-
84930631840
-
Discovery of 1-(3,3-dimethylbutyl)-3-(2-fluoro-4-methyl-5-(7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl)phenyl)urea (LY3009120) as a pan-RAF inhibitor with minimal paradoxical activation and activity against BRAF or RAS mutant tumor cells
-
Henry, J. R.; Kaufman, M. D.; Peng, S.-B.; Ahn, Y. M.; Caldwell, T. M.; Vogeti, L.; Telikepalli, H.; Lu, W.-P.; Hood, M. M.; Rutkoski, T. J.; Smith, B. D.; Vogeti, S.; Miller, D.; Wise, S. C.; Chun, L.; Zhang, X.; Zhang, Y.; Kays, L.; Hipskind, P. A.; Wrobleski, A. D.; Lobb, K. L.; Clay, J. M.; Cohen, J. D.; Walgren, J. L.; McCann, D.; Patel, P.; Clawson, D. K.; Guo, S.; Manglicmot, D.; Groshong, C.; Logan, C.; Starling, J. J.; Flynn, D. L. Discovery of 1-(3,3-dimethylbutyl)-3-(2-fluoro-4-methyl-5-(7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl)phenyl)urea (LY3009120) as a pan-RAF inhibitor with minimal paradoxical activation and activity against BRAF or RAS mutant tumor cells J. Med. Chem. 2015, 58, 4165-4179 10.1021/acs.jmedchem.5b00067
-
(2015)
J. Med. Chem.
, vol.58
, pp. 4165-4179
-
-
Henry, J.R.1
Kaufman, M.D.2
Peng, S.-B.3
Ahn, Y.M.4
Caldwell, T.M.5
Vogeti, L.6
Telikepalli, H.7
Lu, W.-P.8
Hood, M.M.9
Rutkoski, T.J.10
Smith, B.D.11
Vogeti, S.12
Miller, D.13
Wise, S.C.14
Chun, L.15
Zhang, X.16
Zhang, Y.17
Kays, L.18
Hipskind, P.A.19
Wrobleski, A.D.20
Lobb, K.L.21
Clay, J.M.22
Cohen, J.D.23
Walgren, J.L.24
McCann, D.25
Patel, P.26
Clawson, D.K.27
Guo, S.28
Manglicmot, D.29
Groshong, C.30
Logan, C.31
Starling, J.J.32
Flynn, D.L.33
more..
-
89
-
-
84875139575
-
Synthesis and cancer stem cell-based activity of substituted 5-morpholino-7H-thieno[3,2-b]pyran-7-ones designed as next generation PI3K inhibitors
-
Morales, G. A.; Garlich, J. R.; Su, J.; Peng, X.; Newblom, J.; Weber, K.; Durden, D. L. Synthesis and cancer stem cell-based activity of substituted 5-morpholino-7H-thieno[3,2-b]pyran-7-ones designed as next generation PI3K inhibitors J. Med. Chem. 2013, 56, 1922-1939 10.1021/jm301522m
-
(2013)
J. Med. Chem.
, vol.56
, pp. 1922-1939
-
-
Morales, G.A.1
Garlich, J.R.2
Su, J.3
Peng, X.4
Newblom, J.5
Weber, K.6
Durden, D.L.7
-
90
-
-
77249167232
-
Discovery of 4-(5-methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diazabicyclo[3.2.2]nonane (CP-810,123), a novel α7 nicotinic acetylcholine receptor agonist for the treatment of cognitive disorders in schizophrenia: synthesis, SAR development, and in vivo efficacy in cognition models
-
O’Donnell, C. J.; Rogers, B. N.; Bronk, B. S.; Bryce, D. K.; Coe, J. W.; Cook, K. K.; Duplantier, A. J.; Evrard, E.; Hajós, M.; Hoffmann, W. E.; Hurst, R. S.; Maklad, N.; Mather, R. J.; McLean, S.; Nedza, F. M.; O’Neill, B. T.; Peng, L.; Qian, W.; Rottas, M. M.; Sands, S. B.; Schmidt, A. W.; Shrikhande, A. V.; Spracklin, D. K.; Wong, D. F.; Zhang, A.; Zhang, L. Discovery of 4-(5-methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diazabicyclo[3.2.2]nonane (CP-810,123), a novel α7 nicotinic acetylcholine receptor agonist for the treatment of cognitive disorders in schizophrenia: synthesis, SAR development, and in vivo efficacy in cognition models J. Med. Chem. 2010, 53, 1222-1237 10.1021/jm9015075
-
(2010)
J. Med. Chem.
, vol.53
, pp. 1222-1237
-
-
O’Donnell, C.J.1
Rogers, B.N.2
Bronk, B.S.3
Bryce, D.K.4
Coe, J.W.5
Cook, K.K.6
Duplantier, A.J.7
Evrard, E.8
Hajós, M.9
Hoffmann, W.E.10
Hurst, R.S.11
Maklad, N.12
Mather, R.J.13
McLean, S.14
Nedza, F.M.15
O’Neill, B.T.16
Peng, L.17
Qian, W.18
Rottas, M.M.19
Sands, S.B.20
Schmidt, A.W.21
Shrikhande, A.V.22
Spracklin, D.K.23
Wong, D.F.24
Zhang, A.25
Zhang, L.26
more..
-
91
-
-
84958214372
-
Tactical approaches to interconverting GPCR agonists and antagonists
-
Dosa, P. I.; Amin, E. A. Tactical approaches to interconverting GPCR agonists and antagonists J. Med. Chem. 2016, 59, 810-840 10.1021/acs.jmedchem.5b00982
-
(2016)
J. Med. Chem.
, vol.59
, pp. 810-840
-
-
Dosa, P.I.1
Amin, E.A.2
-
92
-
-
84870005809
-
4 receptor antagonists: application to the design of new potential single photon emission computed tomography tracers
-
4 receptor antagonists: application to the design of new potential single photon emission computed tomography tracers J. Med. Chem. 2012, 55, 9693-9707 10.1021/jm300943r
-
(2012)
J. Med. Chem.
, vol.55
, pp. 9693-9707
-
-
Dubost, E.1
Dumas, N.2
Fossey, C.3
Magnelli, R.4
Butt-Gueulle, S.5
Ballandonne, C.6
Caignard, D.H.7
Dulin, F.8
Sopkova De-Oliveira Santos, J.9
Millet, P.10
Charnay, Y.11
Rault, S.12
Cailly, T.13
Fabis, F.14
-
93
-
-
84908374192
-
Potent heterocyclic ligands for human complement C3a receptor
-
Reid, R. C.; Yau, M.-K.; Singh, R.; Hamidon, J. K.; Lim, J.; Stoermer, M. J.; Fairlie, D. P. Potent heterocyclic ligands for human complement C3a receptor J. Med. Chem. 2014, 57, 8459-8470 10.1021/jm500956p
-
(2014)
J. Med. Chem.
, vol.57
, pp. 8459-8470
-
-
Reid, R.C.1
Yau, M.-K.2
Singh, R.3
Hamidon, J.K.4
Lim, J.5
Stoermer, M.J.6
Fairlie, D.P.7
-
94
-
-
64349119538
-
Design, synthesis, and biological evaluation of 6α- and 6β-N-heterocyclic substituted naltrexamine derivatives as μ opioid receptor selective antagonists
-
Li, G.; Aschenbach, L. C.; Chen, J.; Cassidy, M. P.; Stevens, D. L.; Gabra, B. H.; Selley, D. E.; Dewey, W. L.; Westkaemper, R. B.; Zhang, Y. Design, synthesis, and biological evaluation of 6α-and 6β-N-heterocyclic substituted naltrexamine derivatives as μ opioid receptor selective antagonists J. Med. Chem. 2009, 52, 1416-1427 10.1021/jm801272c
-
(2009)
J. Med. Chem.
, vol.52
, pp. 1416-1427
-
-
Li, G.1
Aschenbach, L.C.2
Chen, J.3
Cassidy, M.P.4
Stevens, D.L.5
Gabra, B.H.6
Selley, D.E.7
Dewey, W.L.8
Westkaemper, R.B.9
Zhang, Y.10
-
95
-
-
73249138744
-
Corrections to design, synthesis, and biological evaluation of 6α- and 6β-N-heterocyclic substituted naltrexamine derivatives as μ opioid receptor selective antagonists
-
Li, G.; Aschenbach, L. C.; Chen, J.; Cassidy, M. P.; Stevens, D. L.; Gabra, B. H.; Selley, D. E.; Dewey, W. L.; Westkaemper, R. B.; Zhang, Y. Corrections to design, synthesis, and biological evaluation of 6α-and 6β-N-heterocyclic substituted naltrexamine derivatives as μ opioid receptor selective antagonists J. Med. Chem. 2009, 52, 8057-8057 10.1021/jm9016224
-
(2009)
J. Med. Chem.
, vol.52
, pp. 8057-8057
-
-
Li, G.1
Aschenbach, L.C.2
Chen, J.3
Cassidy, M.P.4
Stevens, D.L.5
Gabra, B.H.6
Selley, D.E.7
Dewey, W.L.8
Westkaemper, R.B.9
Zhang, Y.10
-
96
-
-
79953191134
-
N-Naphthoyl-β-naltrexamine (NNTA), a highly selective and potent activator of μ/κ-opioid heteromers
-
Yekkirala, A. S.; Lunzer, M. M.; McCurdy, C. R.; Powers, M. D.; Kalyuzhny, A. E.; Roerig, S. C.; Portoghese, P. S. N-Naphthoyl-β-naltrexamine (NNTA), a highly selective and potent activator of μ/κ-opioid heteromers Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 5098-5103 10.1073/pnas.1016277108
-
(2011)
Proc. Natl. Acad. Sci. U. S. A.
, vol.108
, pp. 5098-5103
-
-
Yekkirala, A.S.1
Lunzer, M.M.2
McCurdy, C.R.3
Powers, M.D.4
Kalyuzhny, A.E.5
Roerig, S.C.6
Portoghese, P.S.7
-
97
-
-
84916230872
-
Physical properties in drug design
-
Young, R. J. Physical properties in drug design Top. Med. Chem. 2015, 9, 1-68 10.1007/7355_2013_35
-
(2015)
Top. Med. Chem.
, vol.9
, pp. 1-68
-
-
Young, R.J.1
-
98
-
-
84916212125
-
Improving solubility via structural modification
-
Walker, M. A. Improving solubility via structural modification Top. Med. Chem. 2015, 9, 69-106 10.1007/7355_2013_32
-
(2015)
Top. Med. Chem.
, vol.9
, pp. 69-106
-
-
Walker, M.A.1
-
99
-
-
84908381840
-
Rational use of plasma protein and tissue binding data in drug design
-
Liu, X.; Wright, M.; Hop, C. E. C. A. Rational use of plasma protein and tissue binding data in drug design J. Med. Chem. 2014, 57, 8238-8248 10.1021/jm5007935
-
(2014)
J. Med. Chem.
, vol.57
, pp. 8238-8248
-
-
Liu, X.1
Wright, M.2
Hop, C.E.C.A.3
-
100
-
-
84914179474
-
Optimizing pharmacokinetic properties and attaining candidate selection
-
Ward, K. W. Optimizing pharmacokinetic properties and attaining candidate selection Top. Med. Chem. 2014, 11, 73-96 10.1007/7355_2012_19
-
(2014)
Top. Med. Chem.
, vol.11
, pp. 73-96
-
-
Ward, K.W.1
-
101
-
-
84914165460
-
The role of biotransformation studies in reducing drug attrition
-
Spracklin, D. K.; Kalgutkar, A. S.; Nedderman, A. N. R. The role of biotransformation studies in reducing drug attrition Top. Med. Chem. 2014, 11, 97-138 10.1007/7355_2012_18
-
(2014)
Top. Med. Chem.
, vol.11
, pp. 97-138
-
-
Spracklin, D.K.1
Kalgutkar, A.S.2
Nedderman, A.N.R.3
-
103
-
-
84925854124
-
CNS drug design: balancing physicochemical properties for optimal brain exposure
-
Rankovic, Z. CNS drug design: balancing physicochemical properties for optimal brain exposure J. Med. Chem. 2015, 58, 2584-2608 10.1021/jm501535r
-
(2015)
J. Med. Chem.
, vol.58
, pp. 2584-2608
-
-
Rankovic, Z.1
-
104
-
-
84872356428
-
De novo prediction of P-glycoprotein-mediated efflux liability for druglike compounds
-
Gunaydin, H.; Weiss, M. M.; Sun, Y. De novo prediction of P-glycoprotein-mediated efflux liability for druglike compounds ACS Med. Chem. Lett. 2013, 4, 108-112 10.1021/ml300314h
-
(2013)
ACS Med. Chem. Lett.
, vol.4
, pp. 108-112
-
-
Gunaydin, H.1
Weiss, M.M.2
Sun, Y.3
-
105
-
-
77949799227
-
Intramolecular hydrogen bonding in medicinal chemistry
-
Kuhn, B.; Mohr, P.; Stahl, M. Intramolecular hydrogen bonding in medicinal chemistry J. Med. Chem. 2010, 53, 2601-2611 10.1021/jm100087s
-
(2010)
J. Med. Chem.
, vol.53
, pp. 2601-2611
-
-
Kuhn, B.1
Mohr, P.2
Stahl, M.3
-
106
-
-
84878104619
-
Small-molecule inhibitors of cytokine-mediated STAT1 signal transduction in β-cells with improved aqueous solubility
-
Scully, S. S.; Tang, A. J.; Lundh, M.; Mosher, C. M.; Perkins, K. M.; Wagner, B. K. Small-molecule inhibitors of cytokine-mediated STAT1 signal transduction in β-cells with improved aqueous solubility J. Med. Chem. 2013, 56, 4125-4129 10.1021/jm400397x
-
(2013)
J. Med. Chem.
, vol.56
, pp. 4125-4129
-
-
Scully, S.S.1
Tang, A.J.2
Lundh, M.3
Mosher, C.M.4
Perkins, K.M.5
Wagner, B.K.6
-
107
-
-
77949366823
-
Identification of potent pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinase inhibitors
-
Traquandi, G.; Ciomei, M.; Ballinari, D.; Casale, E.; Colombo, N.; Croci, V.; Fiorentini, F.; Isacchi, A.; Longo, A.; Mercurio, C.; Panzeri, A.; Pastori, W.; Pevarello, P.; Volpi, D.; Roussel, P.; Vulpetti, A.; Brasca, M. G. Identification of potent pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinase inhibitors J. Med. Chem. 2010, 53, 2171-2187 10.1021/jm901710h
-
(2010)
J. Med. Chem.
, vol.53
, pp. 2171-2187
-
-
Traquandi, G.1
Ciomei, M.2
Ballinari, D.3
Casale, E.4
Colombo, N.5
Croci, V.6
Fiorentini, F.7
Isacchi, A.8
Longo, A.9
Mercurio, C.10
Panzeri, A.11
Pastori, W.12
Pevarello, P.13
Volpi, D.14
Roussel, P.15
Vulpetti, A.16
Brasca, M.G.17
-
108
-
-
84880892418
-
Atropisomeric 4-phenyl-4H-1,2,4-triazoles as selective glycine transporter 1 inhibitors
-
Sugane, T.; Tobe, T.; Hamaguchi, W.; Shimada, I.; Maeno, K.; Miyata, J.; Suzuki, T.; Kimizuka, T.; Sakamoto, S.; Tsukamoto, S.-i. Atropisomeric 4-phenyl-4H-1,2,4-triazoles as selective glycine transporter 1 inhibitors J. Med. Chem. 2013, 56, 5744-5756 10.1021/jm400383w
-
(2013)
J. Med. Chem.
, vol.56
, pp. 5744-5756
-
-
Sugane, T.1
Tobe, T.2
Hamaguchi, W.3
Shimada, I.4
Maeno, K.5
Miyata, J.6
Suzuki, T.7
Kimizuka, T.8
Sakamoto, S.9
Tsukamoto, S.-I.10
-
109
-
-
84877697081
-
Discovery of tetrahydropyrazolopyrimidine carboxamide derivatives as potent and orally active antitubercular agents
-
Yokokawa, F.; Wang, G.; Chan, W. L.; Ang, S. H.; Wong, J.; Ma, I.; Rao, S. P. S.; Manjunatha, U.; Lakshminarayana, S. B.; Herve, M.; Kounde, C.; Tan, B. H.; Thayalan, P.; Ng, S. H.; Nanjundappa, M.; Ravindran, S.; Gee, P.; Tan, M.; Wei, L.; Goh, A.; Chen, P.-Y.; Lee, K. S.; Zhong, C.; Wagner, T.; Dix, I.; Chatterjee, A. K.; Pethe, K.; Kuhen, K.; Glynne, R.; Smith, P.; Bifani, P.; Jiricek, J. Discovery of tetrahydropyrazolopyrimidine carboxamide derivatives as potent and orally active antitubercular agents ACS Med. Chem. Lett. 2013, 4, 451-455 10.1021/ml400071a
-
(2013)
ACS Med. Chem. Lett.
, vol.4
, pp. 451-455
-
-
Yokokawa, F.1
Wang, G.2
Chan, W.L.3
Ang, S.H.4
Wong, J.5
Ma, I.6
Rao, S.P.S.7
Manjunatha, U.8
Lakshminarayana, S.B.9
Herve, M.10
Kounde, C.11
Tan, B.H.12
Thayalan, P.13
Ng, S.H.14
Nanjundappa, M.15
Ravindran, S.16
Gee, P.17
Tan, M.18
Wei, L.19
Goh, A.20
Chen, P.-Y.21
Lee, K.S.22
Zhong, C.23
Wagner, T.24
Dix, I.25
Chatterjee, A.K.26
Pethe, K.27
Kuhen, K.28
Glynne, R.29
Smith, P.30
Bifani, P.31
Jiricek, J.32
more..
-
110
-
-
80052374753
-
7-Azaindenoisoquinolines as topoisomerase I inhibitors and potential anticancer agents
-
Kiselev, E.; DeGuire, S.; Morrell, A.; Agama, K.; Dexheimer, T. S.; Pommier, Y.; Cushman, M. 7-Azaindenoisoquinolines as topoisomerase I inhibitors and potential anticancer agents J. Med. Chem. 2011, 54, 6106-6116 10.1021/jm200719v
-
(2011)
J. Med. Chem.
, vol.54
, pp. 6106-6116
-
-
Kiselev, E.1
DeGuire, S.2
Morrell, A.3
Agama, K.4
Dexheimer, T.S.5
Pommier, Y.6
Cushman, M.7
-
111
-
-
79960627268
-
Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators
-
Hong, S.-P.; Liu, K. G.; Ma, G.; Sabio, M.; Uberti, M. A.; Bacolod, M. D.; Peterson, J.; Zou, Z. Z.; Robichaud, A. J.; Doller, D. Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators J. Med. Chem. 2011, 54, 5070-5081 10.1021/jm200290z
-
(2011)
J. Med. Chem.
, vol.54
, pp. 5070-5081
-
-
Hong, S.-P.1
Liu, K.G.2
Ma, G.3
Sabio, M.4
Uberti, M.A.5
Bacolod, M.D.6
Peterson, J.7
Zou, Z.Z.8
Robichaud, A.J.9
Doller, D.10
-
112
-
-
84981287053
-
Oxazolidinone-based allosteric modulators of mGluR5: defining molecular switches to create a pharmacological tool box
-
Huang, H.; Degnan, A. P.; Balakrishnan, A.; Easton, A.; Gulianello, M.; Huang, Y.; Matchett, M.; Mattson, G.; Miller, R.; Santone, K. S.; Senapati, A.; Shields, E. E.; Sivarao, D. V.; Snyder, L. B.; Westphal, R.; Whiterock, V. J.; Yang, F.; Bronson, J. J.; Macor, J. E. Oxazolidinone-based allosteric modulators of mGluR5: defining molecular switches to create a pharmacological tool box Bioorg. Med. Chem. Lett. 2016, 26, 4165-4169 10.1016/j.bmcl.2016.07.065
-
(2016)
Bioorg. Med. Chem. Lett.
, vol.26
, pp. 4165-4169
-
-
Huang, H.1
Degnan, A.P.2
Balakrishnan, A.3
Easton, A.4
Gulianello, M.5
Huang, Y.6
Matchett, M.7
Mattson, G.8
Miller, R.9
Santone, K.S.10
Senapati, A.11
Shields, E.E.12
Sivarao, D.V.13
Snyder, L.B.14
Westphal, R.15
Whiterock, V.J.16
Yang, F.17
Bronson, J.J.18
Macor, J.E.19
-
113
-
-
84884274090
-
11C]MK-4232: The first positron emission tomography tracer for the calcitonin gene-related peptide receptor
-
11C]MK-4232: The first positron emission tomography tracer for the calcitonin gene-related peptide receptor ACS Med. Chem. Lett. 2013, 4, 863-868 10.1021/ml400199p
-
(2013)
ACS Med. Chem. Lett.
, vol.4
, pp. 863-868
-
-
Bell, I.M.1
Gallicchio, S.N.2
Stump, C.A.3
Bruno, J.G.4
Fan, H.5
Gantert, L.T.6
Hostetler, E.D.7
Kemmerer, A.L.8
McWherter, M.9
Moore, E.L.10
Mosser, S.D.11
Purcell, M.L.12
Riffel, K.13
Salvatore, C.A.14
Sanabria-Bohórquez, S.15
Staas, D.D.16
White, R.B.17
Williams, M.18
Zartman, C.B.19
Cook, J.J.20
Hargreaves, R.J.21
Kane, S.A.22
Graham, S.L.23
Selnick, H.G.24
more..
-
114
-
-
84863988322
-
Synthesis and structure-activity relationships of pyrido[3,2-b]pyrazin-3(4H)-ones and pteridin-7(8H)-ones as corticotropin-releasing factor-1 receptor antagonists
-
Dzierba, C. D.; Sielecki, T. M.; Arvanitis, A. G.; Galka, A.; Johnson, T. L.; Takvorian, A. G.; Rafalski, M.; Kasireddy-Polam, P.; Vig, S.; Dasgupta, B.; Zhang, G.; Molski, T. F.; Wong, H.; Zaczek, R. C.; Lodge, N. J.; Combs, A. P.; Gilligan, P. J.; Trainor, G. L.; Bronson, J. J.; Macor, J. E. Synthesis and structure-activity relationships of pyrido[3,2-b]pyrazin-3(4H)-ones and pteridin-7(8H)-ones as corticotropin-releasing factor-1 receptor antagonists Bioorg. Med. Chem. Lett. 2012, 22, 4986-4989 10.1016/j.bmcl.2012.06.034
-
(2012)
Bioorg. Med. Chem. Lett.
, vol.22
, pp. 4986-4989
-
-
Dzierba, C.D.1
Sielecki, T.M.2
Arvanitis, A.G.3
Galka, A.4
Johnson, T.L.5
Takvorian, A.G.6
Rafalski, M.7
Kasireddy-Polam, P.8
Vig, S.9
Dasgupta, B.10
Zhang, G.11
Molski, T.F.12
Wong, H.13
Zaczek, R.C.14
Lodge, N.J.15
Combs, A.P.16
Gilligan, P.J.17
Trainor, G.L.18
Bronson, J.J.19
Macor, J.E.20
more..
-
115
-
-
84945967308
-
Optimization of an indazole series of selective estrogen receptor degraders: tumor regression in a tamoxifen-resistant breast cancer xenograft
-
Govek, S. P.; Nagasawa, J. Y.; Douglas, K. L.; Lai, A. G.; Kahraman, M.; Bonnefous, C.; Aparicio, A. M.; Darimont, B. D.; Grillot, K. L.; Joseph, J. D.; Kaufman, J. A.; Lee, K.-J.; Lu, N.; Moon, M. J.; Prudente, R. Y.; Sensintaffar, J.; Rix, P. J.; Hager, J. H.; Smith, N. D. Optimization of an indazole series of selective estrogen receptor degraders: tumor regression in a tamoxifen-resistant breast cancer xenograft Bioorg. Med. Chem. Lett. 2015, 25, 5163-5167 10.1016/j.bmcl.2015.09.074
-
(2015)
Bioorg. Med. Chem. Lett.
, vol.25
, pp. 5163-5167
-
-
Govek, S.P.1
Nagasawa, J.Y.2
Douglas, K.L.3
Lai, A.G.4
Kahraman, M.5
Bonnefous, C.6
Aparicio, A.M.7
Darimont, B.D.8
Grillot, K.L.9
Joseph, J.D.10
Kaufman, J.A.11
Lee, K.-J.12
Lu, N.13
Moon, M.J.14
Prudente, R.Y.15
Sensintaffar, J.16
Rix, P.J.17
Hager, J.H.18
Smith, N.D.19
-
116
-
-
84879576402
-
Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (Nampt) inhibitors
-
Zheng, X.; Bauer, P.; Baumeister, T.; Buckmelter, A. J.; Caligiuri, M.; Clodfelter, K. H.; Han, B.; Ho, Y.-C.; Kley, N.; Lin, J.; Reynolds, D. J.; Sharma, G.; Smith, C. C.; Wang, Z.; Dragovich, P. S.; Oh, A.; Wang, W.; Zak, M.; Gunzner-Toste, J.; Zhao, G.; Yuen, P.-w.; Bair, K. W. Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (Nampt) inhibitors J. Med. Chem. 2013, 56, 4921-4937 10.1021/jm400186h
-
(2013)
J. Med. Chem.
, vol.56
, pp. 4921-4937
-
-
Zheng, X.1
Bauer, P.2
Baumeister, T.3
Buckmelter, A.J.4
Caligiuri, M.5
Clodfelter, K.H.6
Han, B.7
Ho, Y.-C.8
Kley, N.9
Lin, J.10
Reynolds, D.J.11
Sharma, G.12
Smith, C.C.13
Wang, Z.14
Dragovich, P.S.15
Oh, A.16
Wang, W.17
Zak, M.18
Gunzner-Toste, J.19
Zhao, G.20
Yuen, P.-W.21
Bair, K.W.22
more..
-
117
-
-
84945564591
-
Design, synthesis, and pharmacological evaluation of 5,6-disubstituted pyridin-2(1H)-one derivatives as phosphodiesterase 10A (PDE10A) antagonists
-
Lingam, V. S. P.; Dahale, D. H.; Rathi, V. E.; Shingote, Y. B.; Thakur, R. R.; Mindhe, A. S.; Kummari, S.; Khairatkar-Joshi, N.; Bajpai, M.; Shah, D. M.; Sapalya, R. S.; Gullapalli, S.; Gupta, P. K.; Gudi, G. S.; Jadhav, S. B.; Pattem, R.; Thomas, A. Design, synthesis, and pharmacological evaluation of 5,6-disubstituted pyridin-2(1H)-one derivatives as phosphodiesterase 10A (PDE10A) antagonists J. Med. Chem. 2015, 58, 8292-8308 10.1021/acs.jmedchem.5b01240
-
(2015)
J. Med. Chem.
, vol.58
, pp. 8292-8308
-
-
Lingam, V.S.P.1
Dahale, D.H.2
Rathi, V.E.3
Shingote, Y.B.4
Thakur, R.R.5
Mindhe, A.S.6
Kummari, S.7
Khairatkar-Joshi, N.8
Bajpai, M.9
Shah, D.M.10
Sapalya, R.S.11
Gullapalli, S.12
Gupta, P.K.13
Gudi, G.S.14
Jadhav, S.B.15
Pattem, R.16
Thomas, A.17
-
118
-
-
84886552984
-
Identification of a novel benzoxazolone derivative as a selective, orally active 18 kDa translocator protein (TSPO) ligand
-
Fukaya, T.; Ishiyama, T.; Baba, S.; Masumoto, S. Identification of a novel benzoxazolone derivative as a selective, orally active 18 kDa translocator protein (TSPO) ligand J. Med. Chem. 2013, 56, 8191-8195 10.1021/jm401325r
-
(2013)
J. Med. Chem.
, vol.56
, pp. 8191-8195
-
-
Fukaya, T.1
Ishiyama, T.2
Baba, S.3
Masumoto, S.4
-
119
-
-
34547560453
-
Novel vanilloid receptor-1 antagonists: 2. structure-activity relationships of 4-oxopyrimidines leading to the selection of a clinical candidate
-
Doherty, E. M.; Fotsch, C.; Bannon, A. W.; Bo, Y.; Chen, N.; Dominguez, C.; Falsey, J.; Gavva, N. R.; Katon, J.; Nixey, T.; Ognyanov, V. I.; Pettus, L.; Rzasa, R. M.; Stec, M.; Surapaneni, S.; Tamir, R.; Zhu, J.; Treanor, J. J. S.; Norman, M. H. Novel vanilloid receptor-1 antagonists: 2. structure-activity relationships of 4-oxopyrimidines leading to the selection of a clinical candidate J. Med. Chem. 2007, 50, 3515-3527 10.1021/jm070190p
-
(2007)
J. Med. Chem.
, vol.50
, pp. 3515-3527
-
-
Doherty, E.M.1
Fotsch, C.2
Bannon, A.W.3
Bo, Y.4
Chen, N.5
Dominguez, C.6
Falsey, J.7
Gavva, N.R.8
Katon, J.9
Nixey, T.10
Ognyanov, V.I.11
Pettus, L.12
Rzasa, R.M.13
Stec, M.14
Surapaneni, S.15
Tamir, R.16
Zhu, J.17
Treanor, J.J.S.18
Norman, M.H.19
-
120
-
-
84867770282
-
Discovery of 3-cyclopropylmethyl-7-(4-phenylpiperidin-1-yl)-8-trifluoromethyl[1,2,4]triazolo[4,3-a]pyridine (JNJ-42153605): a positive allosteric modulator of the metabotropic glutamate 2 receptor
-
Cid, J. M.; Tresadern, G.; Vega, J. A.; de Lucas, A. I.; Matesanz, E.; Iturrino, L.; Linares, M. L.; Garcia, A.; Andrés, J.; Macdonald, G. J.; Oehlrich, D.; Lavreysen, H.; Megens, A.; Ahnaou, A.; Drinkenburg, W.; Mackie, C.; Pype, S.; Gallacher, D.; Trabanco, A. A. Discovery of 3-cyclopropylmethyl-7-(4-phenylpiperidin-1-yl)-8-trifluoromethyl[1,2,4]triazolo[4,3-a]pyridine (JNJ-42153605): a positive allosteric modulator of the metabotropic glutamate 2 receptor J. Med. Chem. 2012, 55, 8770-8789 10.1021/jm3010724
-
(2012)
J. Med. Chem.
, vol.55
, pp. 8770-8789
-
-
Cid, J.M.1
Tresadern, G.2
Vega, J.A.3
De Lucas, A.I.4
Matesanz, E.5
Iturrino, L.6
Linares, M.L.7
Garcia, A.8
Andrés, J.9
Macdonald, G.J.10
Oehlrich, D.11
Lavreysen, H.12
Megens, A.13
Ahnaou, A.14
Drinkenburg, W.15
Mackie, C.16
Pype, S.17
Gallacher, D.18
Trabanco, A.A.19
-
121
-
-
84907465312
-
Design, synthesis, and evaluation of nonretinoid retinol binding protein 4 antagonists for the potential treatment of atrophic age-related macular degeneration and Stargardt disease
-
Cioffi, C. L.; Dobri, N.; Freeman, E. E.; Conlon, M. P.; Chen, P.; Stafford, D. G.; Schwarz, D. M. C.; Golden, K. C.; Zhu, L.; Kitchen, D. B.; Barnes, K. D.; Racz, B.; Qin, Q.; Michelotti, E.; Cywin, C. L.; Martin, W. H.; Pearson, P. G.; Johnson, G.; Petrukhin, K. Design, synthesis, and evaluation of nonretinoid retinol binding protein 4 antagonists for the potential treatment of atrophic age-related macular degeneration and Stargardt disease J. Med. Chem. 2014, 57, 7731-7757 10.1021/jm5010013
-
(2014)
J. Med. Chem.
, vol.57
, pp. 7731-7757
-
-
Cioffi, C.L.1
Dobri, N.2
Freeman, E.E.3
Conlon, M.P.4
Chen, P.5
Stafford, D.G.6
Schwarz, D.M.C.7
Golden, K.C.8
Zhu, L.9
Kitchen, D.B.10
Barnes, K.D.11
Racz, B.12
Qin, Q.13
Michelotti, E.14
Cywin, C.L.15
Martin, W.H.16
Pearson, P.G.17
Johnson, G.18
Petrukhin, K.19
-
122
-
-
79951518976
-
Discovery of PF-04457845: a highly potent, orally bioavailable, and selective urea FAAH inhibitor
-
Johnson, D. S.; Stiff, C.; Lazerwith, S. E.; Kesten, S. R.; Fay, L. K.; Morris, M.; Beidler, D.; Liimatta, M. B.; Smith, S. E.; Dudley, D. T.; Sadagopan, N.; Bhattachar, S. N.; Kesten, S. J.; Nomanbhoy, T. K.; Cravatt, B. F.; Ahn, K. Discovery of PF-04457845: a highly potent, orally bioavailable, and selective urea FAAH inhibitor ACS Med. Chem. Lett. 2011, 2, 91-96 10.1021/ml100190t
-
(2011)
ACS Med. Chem. Lett.
, vol.2
, pp. 91-96
-
-
Johnson, D.S.1
Stiff, C.2
Lazerwith, S.E.3
Kesten, S.R.4
Fay, L.K.5
Morris, M.6
Beidler, D.7
Liimatta, M.B.8
Smith, S.E.9
Dudley, D.T.10
Sadagopan, N.11
Bhattachar, S.N.12
Kesten, S.J.13
Nomanbhoy, T.K.14
Cravatt, B.F.15
Ahn, K.16
-
123
-
-
84931260794
-
Synthesis, SAR, and pharmacological characterization of brain penetrant P2X7 receptor antagonists
-
Savall, B. M.; Wu, D.; De Angelis, M.; Carruthers, N. I.; Ao, H.; Wang, Q.; Lord, B.; Bhattacharya, A.; Letavic, M. A. Synthesis, SAR, and pharmacological characterization of brain penetrant P2X7 receptor antagonists ACS Med. Chem. Lett. 2015, 6, 671-676 10.1021/acsmedchemlett.5b00089
-
(2015)
ACS Med. Chem. Lett.
, vol.6
, pp. 671-676
-
-
Savall, B.M.1
Wu, D.2
De Angelis, M.3
Carruthers, N.I.4
Ao, H.5
Wang, Q.6
Lord, B.7
Bhattacharya, A.8
Letavic, M.A.9
-
124
-
-
84863092387
-
Discovery of novel PI3-kinase δ specific inhibitors for the treatment of rheumatoid arthritis: taming CYP3A4 time-dependent inhibition
-
Safina, B. S.; Baker, S.; Baumgardner, M.; Blaney, P. M.; Chan, B. K.; Chen, Y.-H.; Cartwright, M. W.; Castanedo, G.; Chabot, C.; Cheguillaume, A. J.; Goldsmith, P.; Goldstein, D. M.; Goyal, B.; Hancox, T.; Handa, R. K.; Iyer, P. S.; Kaur, J.; Kondru, R.; Kenny, J. R.; Krintel, S. L.; Li, J.; Lesnick, J.; Lucas, M. C.; Lewis, C.; Mukadam, S.; Murray, J.; Nadin, A. J.; Nonomiya, J.; Padilla, F.; Palmer, W. S.; Pang, J.; Pegg, N.; Price, S.; Reif, K.; Salphati, L.; Savy, P. A.; Seward, E. M.; Shuttleworth, S.; Sohal, S.; Sweeney, Z. K.; Tay, S.; Tivitmahaisoon, P.; Waszkowycz, B.; Wei, B.; Yue, Q.; Zhang, C.; Sutherlin, D. P. Discovery of novel PI3-kinase δ specific inhibitors for the treatment of rheumatoid arthritis: taming CYP3A4 time-dependent inhibition J. Med. Chem. 2012, 55, 5887-5900 10.1021/jm3003747
-
(2012)
J. Med. Chem.
, vol.55
, pp. 5887-5900
-
-
Safina, B.S.1
Baker, S.2
Baumgardner, M.3
Blaney, P.M.4
Chan, B.K.5
Chen, Y.-H.6
Cartwright, M.W.7
Castanedo, G.8
Chabot, C.9
Cheguillaume, A.J.10
Goldsmith, P.11
Goldstein, D.M.12
Goyal, B.13
Hancox, T.14
Handa, R.K.15
Iyer, P.S.16
Kaur, J.17
Kondru, R.18
Kenny, J.R.19
Krintel, S.L.20
Li, J.21
Lesnick, J.22
Lucas, M.C.23
Lewis, C.24
Mukadam, S.25
Murray, J.26
Nadin, A.J.27
Nonomiya, J.28
Padilla, F.29
Palmer, W.S.30
Pang, J.31
Pegg, N.32
Price, S.33
Reif, K.34
Salphati, L.35
Savy, P.A.36
Seward, E.M.37
Shuttleworth, S.38
Sohal, S.39
Sweeney, Z.K.40
Tay, S.41
Tivitmahaisoon, P.42
Waszkowycz, B.43
Wei, B.44
Yue, Q.45
Zhang, C.46
Sutherlin, D.P.47
more..
-
125
-
-
84920747932
-
Structure-based drug design of novel, potent, and selective azabenzimidazoles (ABI) as ATR inhibitors
-
Barsanti, P. A.; Pan, Y.; Lu, Y.; Jain, R.; Cox, M.; Aversa, R. J.; Dillon, M. P.; Elling, R.; Hu, C.; Jin, X.; Knapp, M.; Lan, J.; Ramurthy, S.; Rudewicz, P.; Setti, L.; Subramanian, S.; Mathur, M.; Taricani, L.; Thomas, G.; Xiao, L.; Yue, Q. Structure-based drug design of novel, potent, and selective azabenzimidazoles (ABI) as ATR inhibitors ACS Med. Chem. Lett. 2015, 6, 42-46 10.1021/ml500352s
-
(2015)
ACS Med. Chem. Lett.
, vol.6
, pp. 42-46
-
-
Barsanti, P.A.1
Pan, Y.2
Lu, Y.3
Jain, R.4
Cox, M.5
Aversa, R.J.6
Dillon, M.P.7
Elling, R.8
Hu, C.9
Jin, X.10
Knapp, M.11
Lan, J.12
Ramurthy, S.13
Rudewicz, P.14
Setti, L.15
Subramanian, S.16
Mathur, M.17
Taricani, L.18
Thomas, G.19
Xiao, L.20
Yue, Q.21
more..
-
126
-
-
60449117428
-
Optimization of novel di-substituted cyclohexylbenzamide derivatives as potent 11β-HSD1 inhibitors
-
McMinn, D. L.; Rew, Y.; Sudom, A.; Caille, S.; DeGraffenreid, M.; He, X.; Hungate, R.; Jiang, B.; Jaen, J.; Julian, L. D.; Kaizerman, J.; Novak, P.; Sun, D.; Tu, H.; Ursu, S.; Walker, N. P. C.; Yan, X.; Ye, Q.; Wang, Z.; Powers, J. P. Optimization of novel di-substituted cyclohexylbenzamide derivatives as potent 11β-HSD1 inhibitors Bioorg. Med. Chem. Lett. 2009, 19, 1446-1450 10.1016/j.bmcl.2009.01.026
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.19
, pp. 1446-1450
-
-
McMinn, D.L.1
Rew, Y.2
Sudom, A.3
Caille, S.4
DeGraffenreid, M.5
He, X.6
Hungate, R.7
Jiang, B.8
Jaen, J.9
Julian, L.D.10
Kaizerman, J.11
Novak, P.12
Sun, D.13
Tu, H.14
Ursu, S.15
Walker, N.P.C.16
Yan, X.17
Ye, Q.18
Wang, Z.19
Powers, J.P.20
more..
-
127
-
-
79952490041
-
Substituted phenyl triazoles as selective inhibitors of 11β-hydroxysteroid dehydrogenase type 1
-
Sun, W.; Maletic, M.; Mundt, S. S.; Shah, K.; Zokian, H.; Lyons, K.; Waddell, S. T.; Balkovec, J. Substituted phenyl triazoles as selective inhibitors of 11β-hydroxysteroid dehydrogenase type 1 Bioorg. Med. Chem. Lett. 2011, 21, 2141-2145 10.1016/j.bmcl.2011.01.125
-
(2011)
Bioorg. Med. Chem. Lett.
, vol.21
, pp. 2141-2145
-
-
Sun, W.1
Maletic, M.2
Mundt, S.S.3
Shah, K.4
Zokian, H.5
Lyons, K.6
Waddell, S.T.7
Balkovec, J.8
-
128
-
-
84862823467
-
v1.7 antagonists: hit-to-lead identification and SAR
-
v1.7 antagonists: hit-to-lead identification and SAR Bioorg. Med. Chem. Lett. 2012, 22, 2033-2042 10.1016/j.bmcl.2012.01.023
-
(2012)
Bioorg. Med. Chem. Lett.
, vol.22
, pp. 2033-2042
-
-
Bregman, H.1
Nguyen, H.N.2
Feric, E.3
Ligutti, J.4
Liu, D.5
McDermott, J.S.6
Wilenkin, B.7
Zou, A.8
Huang, L.9
Li, X.10
McDonough, S.I.11
DiMauro, E.F.12
-
129
-
-
84930928656
-
Use of molecular modeling aided design to dial out hERG liability in adenosine A2A receptor antagonists
-
Deng, Q.; Lim, Y.-H.; Anand, R.; Yu, Y.; Kim, J.-h.; Zhou, W.; Zheng, J.; Tempest, P.; Levorse, D.; Zhang, X.; Greene, S.; Mullins, D.; Culberson, C.; Sherborne, B.; Parker, E. M.; Stamford, A.; Ali, A. Use of molecular modeling aided design to dial out hERG liability in adenosine A2A receptor antagonists Bioorg. Med. Chem. Lett. 2015, 25, 2958-2962 10.1016/j.bmcl.2015.05.036
-
(2015)
Bioorg. Med. Chem. Lett.
, vol.25
, pp. 2958-2962
-
-
Deng, Q.1
Lim, Y.-H.2
Anand, R.3
Yu, Y.4
Kim, J.-H.5
Zhou, W.6
Zheng, J.7
Tempest, P.8
Levorse, D.9
Zhang, X.10
Greene, S.11
Mullins, D.12
Culberson, C.13
Sherborne, B.14
Parker, E.M.15
Stamford, A.16
Ali, A.17
-
130
-
-
84870015755
-
N-[5-(5-Fluoropyridin-3-yl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutyramide (SEN78702, WYE-308775): a medicinal chemistry effort toward an α7 nicotinic acetylcholine receptor agonist preclinical candidate
-
Zanaletti, R.; Bettinetti, L.; Castaldo, C.; Ceccarelli, I.; Cocconcelli, G.; Comery, T. A.; Dunlop, J.; Genesio, E.; Ghiron, C.; Haydar, S. N.; Jow, F.; Maccari, L.; Micco, I.; Nencini, A.; Pratelli, C.; Scali, C.; Turlizzi, E.; Valacchi, M. N-[5-(5-Fluoropyridin-3-yl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutyramide (SEN78702, WYE-308775): a medicinal chemistry effort toward an α7 nicotinic acetylcholine receptor agonist preclinical candidate J. Med. Chem. 2012, 55, 10277-10281 10.1021/jm3013568
-
(2012)
J. Med. Chem.
, vol.55
, pp. 10277-10281
-
-
Zanaletti, R.1
Bettinetti, L.2
Castaldo, C.3
Ceccarelli, I.4
Cocconcelli, G.5
Comery, T.A.6
Dunlop, J.7
Genesio, E.8
Ghiron, C.9
Haydar, S.N.10
Jow, F.11
Maccari, L.12
Micco, I.13
Nencini, A.14
Pratelli, C.15
Scali, C.16
Turlizzi, E.17
Valacchi, M.18
-
131
-
-
80053521566
-
Explanation for main features of structure-genotoxicity relationships of aromatic amines by theoretical studies of their activation pathways in CYP1A2
-
Shamovsky, I.; Ripa, L.; Börjesson, L.; Mee, C.; Nordén, B.; Hansen, P.; Hasselgren, C.; O’Donovan, M.; Sjö, P. Explanation for main features of structure-genotoxicity relationships of aromatic amines by theoretical studies of their activation pathways in CYP1A2 J. Am. Chem. Soc. 2011, 133, 16168-16185 10.1021/ja206427u
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 16168-16185
-
-
Shamovsky, I.1
Ripa, L.2
Börjesson, L.3
Mee, C.4
Nordén, B.5
Hansen, P.6
Hasselgren, C.7
O’Donovan, M.8
Sjö, P.9
-
132
-
-
79956225574
-
Avoidance of the Ames test liability for aryl-amines via computation
-
McCarren, P.; Bebernitz, G. R.; Gedeck, P.; Glowienke, S.; Grondine, M. S.; Kirman, L. C.; Klickstein, J.; Schuster, H. F.; Whitehead, L. Avoidance of the Ames test liability for aryl-amines via computation Bioorg. Med. Chem. 2011, 19, 3173-3182 10.1016/j.bmc.2011.03.066
-
(2011)
Bioorg. Med. Chem.
, vol.19
, pp. 3173-3182
-
-
McCarren, P.1
Bebernitz, G.R.2
Gedeck, P.3
Glowienke, S.4
Grondine, M.S.5
Kirman, L.C.6
Klickstein, J.7
Schuster, H.F.8
Whitehead, L.9
-
133
-
-
84907192988
-
N-[6-(4-Butanoyl-5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide (SAR216471), a novel intravenous and oral, reversible, and directly acting P2Y12 antagonist
-
Boldron, C.; Besse, A.; Bordes, M.-F.; Tissandié, S.; Yvon, X.; Gau, B.; Badorc, A.; Rousseaux, T.; Barré, G.; Meneyrol, J.; Zech, G.; Nazare, M.; Fossey, V.; Pflieger, A.-M.; Bonnet-Lignon, S.; Millet, L.; Briot, C.; Dol, F.; Hérault, J.-P.; Savi, P.; Lassalle, G.; Delesque, N.; Herbert, J.-M.; Bono, F. N-[6-(4-Butanoyl-5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide (SAR216471), a novel intravenous and oral, reversible, and directly acting P2Y12 antagonist J. Med. Chem. 2014, 57, 7293-7316 10.1021/jm500588w
-
(2014)
J. Med. Chem.
, vol.57
, pp. 7293-7316
-
-
Boldron, C.1
Besse, A.2
Bordes, M.-F.3
Tissandié, S.4
Yvon, X.5
Gau, B.6
Badorc, A.7
Rousseaux, T.8
Barré, G.9
Meneyrol, J.10
Zech, G.11
Nazare, M.12
Fossey, V.13
Pflieger, A.-M.14
Bonnet-Lignon, S.15
Millet, L.16
Briot, C.17
Dol, F.18
Hérault, J.-P.19
Savi, P.20
Lassalle, G.21
Delesque, N.22
Herbert, J.-M.23
Bono, F.24
more..
-
134
-
-
84922752398
-
Aza follow-ups to BI 207524, a thumb pocket 1 HCV NS5B polymerase inhibitor. Part 1: mitigating the genotoxic liability of an aniline metabolite
-
Beaulieu, P. L.; Bolger, G.; Duplessis, M.; Gagnon, A.; Garneau, M.; Stammers, T.; Kukolj, G.; Duan, J. Aza follow-ups to BI 207524, a thumb pocket 1 HCV NS5B polymerase inhibitor. Part 1: mitigating the genotoxic liability of an aniline metabolite Bioorg. Med. Chem. Lett. 2015, 25, 1135-1139 10.1016/j.bmcl.2014.12.028
-
(2015)
Bioorg. Med. Chem. Lett.
, vol.25
, pp. 1135-1139
-
-
Beaulieu, P.L.1
Bolger, G.2
Duplessis, M.3
Gagnon, A.4
Garneau, M.5
Stammers, T.6
Kukolj, G.7
Duan, J.8
-
135
-
-
39749124201
-
Quinazolinones and pyrido[3,4-d]pyrimidin-4-ones as orally active and specific matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis
-
Li, J. J.; Nahra, J.; Johnson, A. R.; Bunker, A.; O’Brien, P.; Yue, W.-S.; Ortwine, D. F.; Man, C.-F.; Baragi, V.; Kilgore, K.; Dyer, R. D.; Han, H.-K. Quinazolinones and pyrido[3,4-d]pyrimidin-4-ones as orally active and specific matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis J. Med. Chem. 2008, 51, 835-841 10.1021/jm701274v
-
(2008)
J. Med. Chem.
, vol.51
, pp. 835-841
-
-
Li, J.J.1
Nahra, J.2
Johnson, A.R.3
Bunker, A.4
O’Brien, P.5
Yue, W.-S.6
Ortwine, D.F.7
Man, C.-F.8
Baragi, V.9
Kilgore, K.10
Dyer, R.D.11
Han, H.-K.12
-
136
-
-
84871642734
-
Structure-activity relationship studies of orally active antimalarial 3,5-substituted 2-aminopyridines
-
González Cabrera, D. G.; Douelle, F.; Younis, Y.; Feng, T.-S.; Le Manach, C.; Nchinda, A. T.; Street, L. J.; Scheurer, C.; Kamber, J.; White, K. L.; Montagnat, O. D.; Ryan, E.; Katneni, K.; Zabiulla, K. M.; Joseph, J. T.; Bashyam, S.; Waterson, D.; Witty, M. J.; Charman, S. A.; Wittlin, S.; Chibale, K. Structure-activity relationship studies of orally active antimalarial 3,5-substituted 2-aminopyridines J. Med. Chem. 2012, 55, 11022-11030 10.1021/jm301476b
-
(2012)
J. Med. Chem.
, vol.55
, pp. 11022-11030
-
-
González Cabrera, D.G.1
Douelle, F.2
Younis, Y.3
Feng, T.-S.4
Le Manach, C.5
Nchinda, A.T.6
Street, L.J.7
Scheurer, C.8
Kamber, J.9
White, K.L.10
Montagnat, O.D.11
Ryan, E.12
Katneni, K.13
Zabiulla, K.M.14
Joseph, J.T.15
Bashyam, S.16
Waterson, D.17
Witty, M.J.18
Charman, S.A.19
Wittlin, S.20
Chibale, K.21
more..
-
137
-
-
84924719200
-
Lead optimization of spiropyrazolopyridones: a new and potent class of dengue virus inhibitors
-
Zou, B.; Chan, W. L.; Ding, M.; Leong, S. Y.; Nilar, S.; Seah, P. G.; Liu, W.; Karuna, R.; Blasco, F.; Yip, A.; Chao, A.; Susila, A.; Dong, H.; Wang, Q. Y.; Xu, H. Y.; Chan, K.; Wan, K. F.; Gu, F.; Diagana, T. T.; Wagner, T.; Dix, I.; Shi, P.-Y.; Smith, P. W. Lead optimization of spiropyrazolopyridones: a new and potent class of dengue virus inhibitors ACS Med. Chem. Lett. 2015, 6, 344-348 10.1021/ml500521r
-
(2015)
ACS Med. Chem. Lett.
, vol.6
, pp. 344-348
-
-
Zou, B.1
Chan, W.L.2
Ding, M.3
Leong, S.Y.4
Nilar, S.5
Seah, P.G.6
Liu, W.7
Karuna, R.8
Blasco, F.9
Yip, A.10
Chao, A.11
Susila, A.12
Dong, H.13
Wang, Q.Y.14
Xu, H.Y.15
Chan, K.16
Wan, K.F.17
Gu, F.18
Diagana, T.T.19
Wagner, T.20
Dix, I.21
Shi, P.-Y.22
Smith, P.W.23
more..
-
138
-
-
84898401505
-
Optimization of potency and pharmacokinetic properties of tetrahydroisoquinoline transient receptor potential melastatin 8 (TRPM8) antagonists
-
Horne, D. B.; Tamayo, N. A.; Bartberger, M. D.; Bo, Y.; Clarine, J.; Davis, C. D.; Gore, V. K.; Kaller, M. R.; Lehto, S. G.; Ma, V. V.; Nishimura, N.; Nguyen, T. T.; Tang, P.; Wang, W.; Youngblood, B. D.; Zhang, M.; Gavva, N. R.; Monenschein, H.; Norman, M. H. Optimization of potency and pharmacokinetic properties of tetrahydroisoquinoline transient receptor potential melastatin 8 (TRPM8) antagonists J. Med. Chem. 2014, 57, 2989-3004 10.1021/jm401955h
-
(2014)
J. Med. Chem.
, vol.57
, pp. 2989-3004
-
-
Horne, D.B.1
Tamayo, N.A.2
Bartberger, M.D.3
Bo, Y.4
Clarine, J.5
Davis, C.D.6
Gore, V.K.7
Kaller, M.R.8
Lehto, S.G.9
Ma, V.V.10
Nishimura, N.11
Nguyen, T.T.12
Tang, P.13
Wang, W.14
Youngblood, B.D.15
Zhang, M.16
Gavva, N.R.17
Monenschein, H.18
Norman, M.H.19
-
139
-
-
84955053945
-
Discovery, optimization, and in vivo evaluation of benzimidazole derivatives AM-8508 and AM-9635 as potent and selective PI3Kδ inhibitors
-
Shin, Y.; Suchomel, J.; Cardozo, M.; Duquette, J.; He, X.; Henne, K.; Hu, Y.-L.; Kelly, R. C.; McCarter, J.; McGee, L. R.; Medina, J. C.; Metz, D.; San Miguel, T.; Mohn, D.; Tran, T.; Vissinga, C.; Wong, S.; Wannberg, S.; Whittington, D. A.; Whoriskey, J.; Yu, G.; Zalameda, L.; Zhang, X.; Cushing, T. D. Discovery, optimization, and in vivo evaluation of benzimidazole derivatives AM-8508 and AM-9635 as potent and selective PI3Kδ inhibitors J. Med. Chem. 2016, 59, 431-447 10.1021/acs.jmedchem.5b01651
-
(2016)
J. Med. Chem.
, vol.59
, pp. 431-447
-
-
Shin, Y.1
Suchomel, J.2
Cardozo, M.3
Duquette, J.4
He, X.5
Henne, K.6
Hu, Y.-L.7
Kelly, R.C.8
McCarter, J.9
McGee, L.R.10
Medina, J.C.11
Metz, D.12
San Miguel, T.13
Mohn, D.14
Tran, T.15
Vissinga, C.16
Wong, S.17
Wannberg, S.18
Whittington, D.A.19
Whoriskey, J.20
Yu, G.21
Zalameda, L.22
Zhang, X.23
Cushing, T.D.24
more..
|