Compile Data Set for Download or QSAR
Found 12 Enz. Inhib. hit(s) with all data for entry = 50021832
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228359(CHEMBL254815 | methyl 2-chloro-6,8-dihydroxy-9-{1-...)
Show SMILES COC(=O)c1cc2C(=O)c3c(C(=O)c2c(O)c1C(C)OC(=O)CO)c(O)cc1cc(C)c(Cl)c(OC)c31
Show InChI InChI=1S/C26H21ClO10/c1-9-5-11-6-14(29)19-20(17(11)25(35-3)21(9)27)22(31)12-7-13(26(34)36-4)16(10(2)37-15(30)8-28)23(32)18(12)24(19)33/h5-7,10,28-29,32H,8H2,1-4H3
Affinity DataIC50: 90nMAssay Description:Antagonist activity at human PPARgamma receptor assessed as rosiglitazone-induced receptor activation by alphascreen assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228360(CHEMBL254814 | methyl 9-[1-(acetyloxyethyl)]-2-chl...)
Show SMILES COC(=O)c1cc2C(=O)c3c(C(=O)c2c(O)c1C(C)OC(C)=O)c(O)cc1cc(C)c(Cl)c(OC)c31
Show InChI InChI=1S/C26H21ClO9/c1-9-6-12-7-15(29)19-20(17(12)25(34-4)21(9)27)22(30)13-8-14(26(33)35-5)16(10(2)36-11(3)28)23(31)18(13)24(19)32/h6-8,10,29,31H,1-5H3
Affinity DataIC50: 100nMAssay Description:Antagonist activity at human PPARgamma receptor assessed as rosiglitazone-induced receptor activation by alphascreen assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228358(CHEMBL253120 | methyl 2-chloro-9-ethyl-6,8-dihydro...)
Show SMILES CCc1c(O)c2C(=O)c3c(O)cc4cc(C)c(Cl)c(OC)c4c3C(=O)c2cc1C(=O)OC
Show InChI InChI=1S/C24H19ClO7/c1-5-11-12(24(30)32-4)8-13-16(20(11)27)22(29)17-14(26)7-10-6-9(2)19(25)23(31-3)15(10)18(17)21(13)28/h6-8,26-27H,5H2,1-4H3
Affinity DataIC50: 160nMAssay Description:Antagonist activity at human PPARgamma receptor assessed as rosiglitazone-induced receptor activation by alphascreen assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228361(2-chloro-6,8-dihydroxy-1-methoxy-3,9-dimethyltetra...)
Show SMILES COc1c(Cl)c(C)cc2cc(O)c3C(=O)c4c(O)c5C(C)OC(=O)c5cc4C(=O)c3c12
Show InChI InChI=1S/C23H15ClO7/c1-7-4-9-5-12(25)16-17(14(9)22(30-3)18(7)24)19(26)10-6-11-13(8(2)31-23(11)29)20(27)15(10)21(16)28/h4-6,8,25,27H,1-3H3
Affinity DataIC50: 320nMAssay Description:Antagonist activity at human PPARgamma receptor assessed as rosiglitazone-induced receptor activation by alphascreen assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228359(CHEMBL254815 | methyl 2-chloro-6,8-dihydroxy-9-{1-...)
Show SMILES COC(=O)c1cc2C(=O)c3c(C(=O)c2c(O)c1C(C)OC(=O)CO)c(O)cc1cc(C)c(Cl)c(OC)c31
Show InChI InChI=1S/C26H21ClO10/c1-9-5-11-6-14(29)19-20(17(11)25(35-3)21(9)27)22(31)12-7-13(26(34)36-4)16(10(2)37-15(30)8-28)23(32)18(12)24(19)33/h5-7,10,28-29,32H,8H2,1-4H3
Affinity DataIC50: 600nMAssay Description:Antagonist activity at human PPARgamma receptor in CHO-K1 cells assessed as rosiglitazone-induced receptor activation by cell based reporter assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228360(CHEMBL254814 | methyl 9-[1-(acetyloxyethyl)]-2-chl...)
Show SMILES COC(=O)c1cc2C(=O)c3c(C(=O)c2c(O)c1C(C)OC(C)=O)c(O)cc1cc(C)c(Cl)c(OC)c31
Show InChI InChI=1S/C26H21ClO9/c1-9-6-12-7-15(29)19-20(17(12)25(34-4)21(9)27)22(30)13-8-14(26(33)35-5)16(10(2)36-11(3)28)23(31)18(13)24(19)32/h6-8,10,29,31H,1-5H3
Affinity DataIC50: 1.40E+3nMAssay Description:Antagonist activity at human PPARgamma receptor in CHO-K1 cells assessed as rosiglitazone-induced receptor activation by cell based reporter assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228361(2-chloro-6,8-dihydroxy-1-methoxy-3,9-dimethyltetra...)
Show SMILES COc1c(Cl)c(C)cc2cc(O)c3C(=O)c4c(O)c5C(C)OC(=O)c5cc4C(=O)c3c12
Show InChI InChI=1S/C23H15ClO7/c1-7-4-9-5-12(25)16-17(14(9)22(30-3)18(7)24)19(26)10-6-11-13(8(2)31-23(11)29)20(27)15(10)21(16)28/h4-6,8,25,27H,1-3H3
Affinity DataIC50: 4.40E+3nMAssay Description:Antagonist activity at human PPARgamma receptor in CHO-K1 cells assessed as rosiglitazone-induced receptor activation by cell based reporter assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228358(CHEMBL253120 | methyl 2-chloro-9-ethyl-6,8-dihydro...)
Show SMILES CCc1c(O)c2C(=O)c3c(O)cc4cc(C)c(Cl)c(OC)c4c3C(=O)c2cc1C(=O)OC
Show InChI InChI=1S/C24H19ClO7/c1-5-11-12(24(30)32-4)8-13-16(20(11)27)22(29)17-14(26)7-10-6-9(2)19(25)23(31-3)15(10)18(17)21(13)28/h6-8,26-27H,5H2,1-4H3
Affinity DataIC50: 7.00E+3nMAssay Description:Antagonist activity at human PPARgamma receptor in CHO-K1 cells assessed as rosiglitazone-induced receptor activation by cell based reporter assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228359(CHEMBL254815 | methyl 2-chloro-6,8-dihydroxy-9-{1-...)
Show SMILES COC(=O)c1cc2C(=O)c3c(C(=O)c2c(O)c1C(C)OC(=O)CO)c(O)cc1cc(C)c(Cl)c(OC)c31
Show InChI InChI=1S/C26H21ClO10/c1-9-5-11-6-14(29)19-20(17(11)25(35-3)21(9)27)22(31)12-7-13(26(34)36-4)16(10(2)37-15(30)8-28)23(32)18(12)24(19)33/h5-7,10,28-29,32H,8H2,1-4H3
Affinity DataEC50:  130nMAssay Description:Displacement of [3H]rosiglitazone from human PPARgamma receptor by scintillation proximity assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228361(2-chloro-6,8-dihydroxy-1-methoxy-3,9-dimethyltetra...)
Show SMILES COc1c(Cl)c(C)cc2cc(O)c3C(=O)c4c(O)c5C(C)OC(=O)c5cc4C(=O)c3c12
Show InChI InChI=1S/C23H15ClO7/c1-7-4-9-5-12(25)16-17(14(9)22(30-3)18(7)24)19(26)10-6-11-13(8(2)31-23(11)29)20(27)15(10)21(16)28/h4-6,8,25,27H,1-3H3
Affinity DataEC50:  260nMAssay Description:Displacement of [3H]rosiglitazone from human PPARgamma receptor by scintillation proximity assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228358(CHEMBL253120 | methyl 2-chloro-9-ethyl-6,8-dihydro...)
Show SMILES CCc1c(O)c2C(=O)c3c(O)cc4cc(C)c(Cl)c(OC)c4c3C(=O)c2cc1C(=O)OC
Show InChI InChI=1S/C24H19ClO7/c1-5-11-12(24(30)32-4)8-13-16(20(11)27)22(29)17-14(26)7-10-6-9(2)19(25)23(31-3)15(10)18(17)21(13)28/h6-8,26-27H,5H2,1-4H3
Affinity DataEC50:  180nMAssay Description:Displacement of [3H]rosiglitazone from human PPARgamma receptor by scintillation proximity assayMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL
LigandPNGBDBM50228360(CHEMBL254814 | methyl 9-[1-(acetyloxyethyl)]-2-chl...)
Show SMILES COC(=O)c1cc2C(=O)c3c(C(=O)c2c(O)c1C(C)OC(C)=O)c(O)cc1cc(C)c(Cl)c(OC)c31
Show InChI InChI=1S/C26H21ClO9/c1-9-6-12-7-15(29)19-20(17(12)25(34-4)21(9)27)22(30)13-8-14(26(33)35-5)16(10(2)36-11(3)28)23(31)18(13)24(19)32/h6-8,10,29,31H,1-5H3
Affinity DataEC50:  160nMAssay Description:Displacement of [3H]rosiglitazone from human PPARgamma receptor by scintillation proximity assayMore data for this Ligand-Target Pair