Compound Detail

CHEMBL3337824

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Cc1nn(CC(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3337824
Phase	Preclinical
Structure Type	MOL
InChI Key	JGAKOXMSUKTZLQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

4.65

ALogP

HBA

HBD

56.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mineralocorticoid receptor CHEMBL1994	IC50	7.31	7.265	49.0	2
Progesterone receptor CHEMBL208	IC50	6.41	5.89	390.0	2
Androgen receptor CHEMBL1871	IC50	5.43	5.43	3700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mineralocorticoid receptor	IC50	=	49.0	nM	7.31	Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells ...	25187277
Mineralocorticoid receptor	IC50	=	60.0	nM	7.22	Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed ...	25187277
Progesterone receptor	IC50	=	390.0	nM	6.41	Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin)...	25187277
Androgen receptor	IC50	=	3700.0	nM	5.43	Displacement of [3H]testosterone from androgen receptor (unknown origin) express...	25187277
Progesterone receptor	IC50	=	4300.0	nM	5.37	Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) e...	25187277

PubMed	DOI	Target Context	# Activities
25187277	10.1016/j.bmc.2014.07.038	Mineralocorticoid receptor	3
25187277	10.1016/j.bmc.2014.07.038	Progesterone receptor	2
25187277	10.1016/j.bmc.2014.07.038	Androgen receptor	1

Data from ChEMBL 36 via Core Engine