Compile Data Set for Download or QSAR
Found 45 Enz. Inhib. hit(s) with all data for entry = 50039416
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343354(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC12CC(C1)C2
Show InChI InChI=1S/C23H23Cl2N7O2/c24-14-6-16(25)19(18(7-14)34-5-4-32-3-1-2-27-32)20-15-11-31(12-17(15)28-21(26)29-20)22(33)30-23-8-13(9-23)10-23/h1-3,6-7,13H,4-5,8-12H2,(H,30,33)(H2,26,28,29)
Affinity DataKi:  6nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343370(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CCC1
Show InChI InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)
Affinity DataKi:  7nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343355(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C20H18Cl2F3N7O2/c21-11-6-13(22)16(15(7-11)34-5-4-32-3-1-2-28-32)17-12-8-31(9-14(12)29-18(26)30-17)19(33)27-10-20(23,24)25/h1-3,6-7H,4-5,8-10H2,(H,27,33)(H2,26,29,30)
Affinity DataKi:  7nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343372(Amino-4-(2,4-dichloro-6-phenethyloxyphenyl)-5,7-di...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccc1)C(=O)NC1CCC1
Show InChI InChI=1S/C25H25Cl2N5O2/c26-16-11-19(27)22(21(12-16)34-10-9-15-5-2-1-3-6-15)23-18-13-32(14-20(18)30-24(28)31-23)25(33)29-17-7-4-8-17/h1-3,5-6,11-12,17H,4,7-10,13-14H2,(H,29,33)(H2,28,30,31)
Affinity DataKi:  7nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343380(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CCC1
Show InChI InChI=1S/C22H23Cl2N7O2/c23-13-9-16(24)19(18(10-13)33-8-7-31-6-2-5-26-31)20-15-11-30(12-17(15)28-21(25)29-20)22(32)27-14-3-1-4-14/h2,5-6,9-10,14H,1,3-4,7-8,11-12H2,(H,27,32)(H2,25,28,29)
Affinity DataKi:  7nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343386(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)F
Show InChI InChI=1S/C20H19Cl2F2N7O2/c21-11-6-13(22)17(15(7-11)33-5-4-31-3-1-2-27-31)18-12-9-30(20(32)26-8-16(23)24)10-14(12)28-19(25)29-18/h1-3,6-7,16H,4-5,8-10H2,(H,26,32)(H2,25,28,29)
Affinity DataKi:  9nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343385(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CC(F)(F)C1
Show InChI InChI=1S/C22H21Cl2F2N7O2/c23-12-6-15(24)18(17(7-12)35-5-4-33-3-1-2-28-33)19-14-10-32(11-16(14)30-20(27)31-19)21(34)29-13-8-22(25,26)9-13/h1-3,6-7,13H,4-5,8-11H2,(H,29,34)(H2,27,30,31)
Affinity DataKi:  9nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343356(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30)
Affinity DataKi:  11nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343384(4-(2-(2-(1H-pyrazol-1-yl)ethoxy)-4,6-dichloropheny...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CC1
Show InChI InChI=1S/C21H21Cl2N7O2/c22-12-8-15(23)18(17(9-12)32-7-6-30-5-1-4-25-30)19-14-10-29(21(31)26-13-2-3-13)11-16(14)27-20(24)28-19/h1,4-5,8-9,13H,2-3,6-7,10-11H2,(H,26,31)(H2,24,27,28)
Affinity DataKi:  12nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343383(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CCNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C20H21Cl2N7O2/c1-2-24-20(30)28-10-13-15(11-28)26-19(23)27-18(13)17-14(22)8-12(21)9-16(17)31-7-6-29-5-3-4-25-29/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,24,30)(H2,23,26,27)
Affinity DataKi:  13nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343378(2-Amino-4-{2,4-dichloro-6-[2-(3,3-difluoro-azetidi...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCN1CC(F)(F)C1)C(=O)NC1CCC1
Show InChI InChI=1S/C22H24Cl2F2N6O2/c23-12-6-15(24)18(17(7-12)34-5-4-31-10-22(25,26)11-31)19-14-8-32(9-16(14)29-20(27)30-19)21(33)28-13-2-1-3-13/h6-7,13H,1-5,8-11H2,(H,28,33)(H2,27,29,30)
Affinity DataKi:  16nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343369(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CC1
Show InChI InChI=1S/C20H20Cl2F3N5O2/c21-10-6-13(22)16(15(7-10)32-5-1-4-20(23,24)25)17-12-8-30(19(31)27-11-2-3-11)9-14(12)28-18(26)29-17/h6-7,11H,1-5,8-9H2,(H,27,31)(H2,26,28,29)
Affinity DataKi:  18nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343382(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C19H19Cl2N7O2/c1-23-19(29)27-9-12-14(10-27)25-18(22)26-17(12)16-13(21)7-11(20)8-15(16)30-6-5-28-4-2-3-24-28/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,29)(H2,22,25,26)
Affinity DataKi:  20nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343368(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES CC(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F
Show InChI InChI=1S/C20H22Cl2F3N5O2/c1-10(2)27-19(31)30-8-12-14(9-30)28-18(26)29-17(12)16-13(22)6-11(21)7-15(16)32-5-3-4-20(23,24)25/h6-7,10H,3-5,8-9H2,1-2H3,(H,27,31)(H2,26,28,29)
Affinity DataKi:  21nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343366(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES CCNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F
Show InChI InChI=1S/C19H20Cl2F3N5O2/c1-2-26-18(30)29-8-11-13(9-29)27-17(25)28-16(11)15-12(21)6-10(20)7-14(15)31-5-3-4-19(22,23)24/h6-7H,2-5,8-9H2,1H3,(H,26,30)(H2,25,27,28)
Affinity DataKi:  26nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343373(2-Amino-4-[2,4-dichloro-6-(2-pyridin-2-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccn1)C(=O)NC1CCC1
Show InChI InChI=1S/C24H24Cl2N6O2/c25-14-10-18(26)21(20(11-14)34-9-7-15-4-1-2-8-28-15)22-17-12-32(13-19(17)30-23(27)31-22)24(33)29-16-5-3-6-16/h1-2,4,8,10-11,16H,3,5-7,9,12-13H2,(H,29,33)(H2,27,30,31)
Affinity DataKi:  27nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343381(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C18H17Cl2N7O2/c19-10-6-12(20)15(14(7-10)29-5-4-27-3-1-2-23-27)16-11-8-26(18(22)28)9-13(11)24-17(21)25-16/h1-3,6-7H,4-5,8-9H2,(H2,22,28)(H2,21,24,25)
Affinity DataKi:  35nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343367(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NCCC#N
Show InChI InChI=1S/C20H19Cl2F3N6O2/c21-11-7-13(22)16(15(8-11)33-6-1-3-20(23,24)25)17-12-9-31(19(32)28-5-2-4-26)10-14(12)29-18(27)30-17/h7-8H,1-3,5-6,9-10H2,(H,28,32)(H2,27,29,30)
Affinity DataKi:  38nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343374(2-amino-N-cyclobutyl-4-(2,4-dichloro-6-(3-cyanopro...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC#N)C(=O)NC1CCC1
Show InChI InChI=1S/C21H22Cl2N6O2/c22-12-8-15(23)18(17(9-12)31-7-2-1-6-24)19-14-10-29(11-16(14)27-20(25)28-19)21(30)26-13-4-3-5-13/h8-9,13H,1-5,7,10-11H2,(H,26,30)(H2,25,27,28)
Affinity DataKi:  40nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343365(4-[2,4-Dichloro-6-(4,4,4-trifluoro-butoxy)-phenyl]...)
Show SMILES Cc1cc(nc(N)n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F
Show InChI InChI=1S/C15H14Cl2F3N3O/c1-8-5-11(23-14(21)22-8)13-10(17)6-9(16)7-12(13)24-4-2-3-15(18,19)20/h5-7H,2-4H2,1H3,(H2,21,22,23)
Affinity DataKi:  50nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343371(2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphen...)
Show SMILES CCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1
Show InChI InChI=1S/C20H23Cl2N5O2/c1-2-6-29-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-4-3-5-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26)
Affinity DataKi:  110nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343377(2-Amino-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]...)
Show SMILES COCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1
Show InChI InChI=1S/C20H23Cl2N5O3/c1-29-5-6-30-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-3-2-4-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26)
Affinity DataKi:  120nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343364(4-[2-Chloro-6-(4,4,4-trifluoro-butoxy)-phenyl]-6-m...)
Show SMILES Cc1cc(nc(N)n1)-c1c(Cl)cccc1OCCCC(F)(F)F
Show InChI InChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22)
Affinity DataKi:  130nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343376(2-Amino-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCO)C(=O)NC1CCC1
Show InChI InChI=1S/C20H23Cl2N5O3/c21-11-7-14(22)17(16(8-11)30-6-2-5-28)18-13-9-27(10-15(13)25-19(23)26-18)20(29)24-12-3-1-4-12/h7-8,12,28H,1-6,9-10H2,(H,24,29)(H2,23,25,26)
Affinity DataKi:  190nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343379(2-Amino-4-[2,4-dichloro-6-(2-ethylamino-ethoxy)-ph...)
Show SMILES CCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1
Show InChI InChI=1S/C21H26Cl2N6O2/c1-2-25-6-7-31-17-9-12(22)8-15(23)18(17)19-14-10-29(11-16(14)27-20(24)28-19)21(30)26-13-4-3-5-13/h8-9,13,25H,2-7,10-11H2,1H3,(H,26,30)(H2,24,27,28)
Affinity DataKi:  250nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343375(2-Amino-4-[2,4-dichloro-6-(3-cyano-3,3-dimethylpro...)
Show SMILES CC(C)(CCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1)C#N
Show InChI InChI=1S/C23H26Cl2N6O2/c1-23(2,12-26)6-7-33-18-9-13(24)8-16(25)19(18)20-15-10-31(11-17(15)29-21(27)30-20)22(32)28-14-4-3-5-14/h8-9,14H,3-7,10-11H2,1-2H3,(H,28,32)(H2,27,29,30)
Affinity DataKi:  300nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343362(4-(2-chloro-6-methoxyphenyl)-6-methylpyrimidin-2-a...)
Show SMILES COc1cccc(Cl)c1-c1cc(C)nc(N)n1
Show InChI InChI=1S/C12H12ClN3O/c1-7-6-9(16-12(14)15-7)11-8(13)4-3-5-10(11)17-2/h3-6H,1-2H3,(H2,14,15,16)
Affinity DataKi:  700nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343360(4-Chloro-6-(2-methoxyphenyl)-pyrimidin-2-ylamine |...)
Show SMILES COc1ccccc1-c1cc(Cl)nc(N)n1
Show InChI InChI=1S/C11H10ClN3O/c1-16-9-5-3-2-4-7(9)8-6-10(12)15-11(13)14-8/h2-6H,1H3,(H2,13,14,15)
Affinity DataKi:  1.20E+3nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343363(2-(2-amino-6-methylpyrimidin-4-yl)-3-chlorophenol ...)
Show SMILES Cc1cc(nc(N)n1)-c1c(O)cccc1Cl
Show InChI InChI=1S/C11H10ClN3O/c1-6-5-8(15-11(13)14-6)10-7(12)3-2-4-9(10)16/h2-5,16H,1H3,(H2,13,14,15)
Affinity DataKi:  1.40E+3nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343361(4-(2-methoxyphenyl)-6-methylpyrimidin-2-amine | CH...)
Show SMILES COc1ccccc1-c1cc(C)nc(N)n1
Show InChI InChI=1S/C12H13N3O/c1-8-7-10(15-12(13)14-8)9-5-3-4-6-11(9)16-2/h3-7H,1-2H3,(H2,13,14,15)
Affinity DataKi:  8.30E+3nMAssay Description:Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...More data for this Ligand-Target Pair
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343365(4-[2,4-Dichloro-6-(4,4,4-trifluoro-butoxy)-phenyl]...)
Show SMILES Cc1cc(nc(N)n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F
Show InChI InChI=1S/C15H14Cl2F3N3O/c1-8-5-11(23-14(21)22-8)13-10(17)6-9(16)7-12(13)24-4-2-3-15(18,19)20/h5-7H,2-4H2,1H3,(H2,21,22,23)
Affinity DataKi:  1.16E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343359(2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl...)
Show SMILES CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1
Show InChI InChI=1S/C21H20Cl2F3N7O2/c1-21(25,26)10-28-20(34)32-8-13-15(9-32)30-19(27)31-18(13)17-14(23)4-11(22)5-16(17)35-3-2-33-7-12(24)6-29-33/h4-7H,2-3,8-10H2,1H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 600nMAssay Description:Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrateMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343357(2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C20H17Cl2F4N7O2/c21-10-3-13(22)16(15(4-10)35-2-1-33-6-11(23)5-29-33)17-12-7-32(8-14(12)30-18(27)31-17)19(34)28-9-20(24,25)26/h3-6H,1-2,7-9H2,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 800nMAssay Description:Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrateMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343354(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC12CC(C1)C2
Show InChI InChI=1S/C23H23Cl2N7O2/c24-14-6-16(25)19(18(7-14)34-5-4-32-3-1-2-27-32)20-15-11-31(12-17(15)28-21(26)29-20)22(33)30-23-8-13(9-23)10-23/h1-3,6-7,13H,4-5,8-12H2,(H,30,33)(H2,26,28,29)
Affinity DataIC50: 1.10E+3nMAssay Description:Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrateMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343358(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C21H20ClF4N7O2/c1-11-4-12(22)5-16(35-3-2-33-7-13(23)6-29-33)17(11)18-14-8-32(9-15(14)30-19(27)31-18)20(34)28-10-21(24,25)26/h4-7H,2-3,8-10H2,1H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 1.40E+3nMAssay Description:Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrateMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343355(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C20H18Cl2F3N7O2/c21-11-6-13(22)16(15(7-11)34-5-4-32-3-1-2-28-32)17-12-8-31(9-14(12)29-18(26)30-17)19(33)27-10-20(23,24)25/h1-3,6-7H,4-5,8-10H2,(H,27,33)(H2,26,29,30)
Affinity DataIC50: 1.90E+3nMAssay Description:Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrateMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343356(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1
Show InChI InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30)
Affinity DataIC50: 3.30E+3nMAssay Description:Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrateMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343353(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 4.70E+3nMAssay Description:Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrateMore data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343353(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP1A2More data for this Ligand-Target Pair
TargetCytochrome P450 2B6(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343353(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2B6More data for this Ligand-Target Pair
TargetCytochrome P450 2C8(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343353(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C8More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343353(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C9More data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343353(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C19More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343353(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2D6More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50343353(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP3A4More data for this Ligand-Target Pair