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BDBM50324210 (+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic Acid::(3S,3aR)-2-(3-Chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic Acid::CHEMBL1215331

SMILES: OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1

InChI Key: InChIKey=XNULRSOGWPFPBL-REWPJTCUSA-N

Data: 11 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50324210   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity to mineralocorticoid receptor (unknown origin)


J Med Chem 57: 4273-88 (2014)


Article DOI: 10.1021/jm500206r
BindingDB Entry DOI: 10.7270/Q2D50PGM
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 9.20n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)


Article DOI: 10.1021/jm500206r
BindingDB Entry DOI: 10.7270/Q2D50PGM
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 416n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)


Article DOI: 10.1021/jm500206r
BindingDB Entry DOI: 10.7270/Q2D50PGM
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)


Article DOI: 10.1021/jm500206r
BindingDB Entry DOI: 10.7270/Q2D50PGM
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a>8.91E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)


Article DOI: 10.1021/jm500206r
BindingDB Entry DOI: 10.7270/Q2D50PGM
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor


J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a>8.91E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor


J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor


J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 416n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor


J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair