Compile Data Set for Download or QSAR
Found 22 Enz. Inhib. hit(s) with all data for entry = 50013771
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50426967(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
Affinity DataIC50: 3nMAssay Description:Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins f...More data for this Ligand-Target Pair
TargetProstaglandin E synthase(Mus musculus)
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569442(CHEMBL4864480)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H21ClN2O5S/c27-21-11-17-25(18-12-21)35(31,32)29(28-22-9-5-2-6-10-22)26(30)34-24-15-13-23(14-16-24)33-19-20-7-3-1-4-8-20/h1-18,28H,19H2
Affinity DataIC50: 60nMAssay Description:Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-stimulated PGE2 productionMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569443(CHEMBL4851179)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1cccc(Cl)c1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H20Cl2N2O5S/c27-20-9-15-25(16-10-20)36(32,33)30(29-22-8-4-7-21(28)17-22)26(31)35-24-13-11-23(12-14-24)34-18-19-5-2-1-3-6-19/h1-17,29H,18H2
Affinity DataIC50: 150nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569444(CHEMBL4848472)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H22ClNO5S/c28-23-11-17-26(18-12-23)35(31,32)29(19-21-7-3-1-4-8-21)27(30)34-25-15-13-24(14-16-25)33-20-22-9-5-2-6-10-22/h1-18H,19-20H2
Affinity DataIC50: 160nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569442(CHEMBL4864480)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H21ClN2O5S/c27-21-11-17-25(18-12-21)35(31,32)29(28-22-9-5-2-6-10-22)26(30)34-24-15-13-23(14-16-24)33-19-20-7-3-1-4-8-20/h1-18,28H,19H2
Affinity DataIC50: 190nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569446(CHEMBL4870406)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
Show InChI InChI=1S/C30H29ClN2O4S/c31-26-14-20-29(21-15-26)38(35,36)33(23-25-12-5-2-6-13-25)30(34)32-27-16-18-28(19-17-27)37-22-8-7-11-24-9-3-1-4-10-24/h1-6,9-10,12-21H,7-8,11,22-23H2,(H,32,34)
Affinity DataIC50: 240nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569442(CHEMBL4864480)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H21ClN2O5S/c27-21-11-17-25(18-12-21)35(31,32)29(28-22-9-5-2-6-10-22)26(30)34-24-15-13-23(14-16-24)33-19-20-7-3-1-4-8-20/h1-18,28H,19H2
Affinity DataIC50: 250nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGI2 productionMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Mus musculus)
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569444(CHEMBL4848472)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H22ClNO5S/c28-23-11-17-26(18-12-23)35(31,32)29(19-21-7-3-1-4-8-21)27(30)34-25-15-13-24(14-16-25)33-20-22-9-5-2-6-10-22/h1-18H,19-20H2
Affinity DataIC50: 340nMAssay Description:Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-stimulated PGE2 productionMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569446(CHEMBL4870406)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
Show InChI InChI=1S/C30H29ClN2O4S/c31-26-14-20-29(21-15-26)38(35,36)33(23-25-12-5-2-6-13-25)30(34)32-27-16-18-28(19-17-27)37-22-8-7-11-24-9-3-1-4-10-24/h1-6,9-10,12-21H,7-8,11,22-23H2,(H,32,34)
Affinity DataIC50: 490nMAssay Description:Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins f...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50426967(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
Affinity DataIC50: 520nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIAMore data for this Ligand-Target Pair
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569442(CHEMBL4864480)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H21ClN2O5S/c27-21-11-17-25(18-12-21)35(31,32)29(28-22-9-5-2-6-10-22)26(30)34-24-15-13-23(14-16-24)33-19-20-7-3-1-4-8-20/h1-18,28H,19H2
Affinity DataIC50: 610nMAssay Description:Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins f...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569445(CHEMBL4848316)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H23ClN2O4S/c28-23-11-17-26(18-12-23)35(32,33)30(19-21-7-3-1-4-8-21)27(31)29-24-13-15-25(16-14-24)34-20-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,29,31)
Affinity DataIC50: 610nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569446(CHEMBL4870406)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
Show InChI InChI=1S/C30H29ClN2O4S/c31-26-14-20-29(21-15-26)38(35,36)33(23-25-12-5-2-6-13-25)30(34)32-27-16-18-28(19-17-27)37-22-8-7-11-24-9-3-1-4-10-24/h1-6,9-10,12-21H,7-8,11,22-23H2,(H,32,34)
Affinity DataIC50: 1.00E+3nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGI2 productionMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569444(CHEMBL4848472)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H22ClNO5S/c28-23-11-17-26(18-12-23)35(31,32)29(19-21-7-3-1-4-8-21)27(30)34-25-15-13-24(14-16-25)33-20-22-9-5-2-6-10-22/h1-18H,19-20H2
Affinity DataIC50: 2.00E+3nMAssay Description:Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGI2 productionMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50006805(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
Affinity DataIC50: 2.10E+3nMAssay Description:Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins f...More data for this Ligand-Target Pair
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50006805(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
Affinity DataIC50: 3.90E+3nMAssay Description:Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells by cell-free assayMore data for this Ligand-Target Pair
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569444(CHEMBL4848472)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H22ClNO5S/c28-23-11-17-26(18-12-23)35(31,32)29(19-21-7-3-1-4-8-21)27(30)34-25-15-13-24(14-16-25)33-20-22-9-5-2-6-10-22/h1-18H,19-20H2
Affinity DataIC50: 5.20E+3nMAssay Description:Binding affinity to human ERGMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569444(CHEMBL4848472)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H22ClNO5S/c28-23-11-17-26(18-12-23)35(31,32)29(19-21-7-3-1-4-8-21)27(30)34-25-15-13-24(14-16-25)33-20-22-9-5-2-6-10-22/h1-18H,19-20H2
Affinity DataIC50: 7.37E+3nMAssay Description:Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells by cell-free assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569442(CHEMBL4864480)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H21ClN2O5S/c27-21-11-17-25(18-12-21)35(31,32)29(28-22-9-5-2-6-10-22)26(30)34-24-15-13-23(14-16-24)33-19-20-7-3-1-4-8-20/h1-18,28H,19H2
Affinity DataIC50: 9.60E+3nMAssay Description:Binding affinity to human ERGMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569446(CHEMBL4870406)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
Show InChI InChI=1S/C30H29ClN2O4S/c31-26-14-20-29(21-15-26)38(35,36)33(23-25-12-5-2-6-13-25)30(34)32-27-16-18-28(19-17-27)37-22-8-7-11-24-9-3-1-4-10-24/h1-6,9-10,12-21H,7-8,11,22-23H2,(H,32,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Binding affinity to human ERGMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569445(CHEMBL4848316)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H23ClN2O4S/c28-23-11-17-26(18-12-23)35(32,33)30(19-21-7-3-1-4-8-21)27(31)29-24-13-15-25(16-14-24)34-20-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,29,31)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins f...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin E synthase(Homo sapiens (Human))
Kyung Hee University

Curated by ChEMBL
LigandPNGBDBM50569443(CHEMBL4851179)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1cccc(Cl)c1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H20Cl2N2O5S/c27-20-9-15-25(16-10-20)36(32,33)30(29-22-8-4-7-21(28)17-22)26(31)35-24-13-11-23(12-14-24)34-18-19-5-2-1-3-6-19/h1-17,29H,18H2
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins f...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid