Compound Detail

CHEMBL3120319

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C/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3120319
Phase	Preclinical
Structure Type	MOL
InChI Key	LGTLOCBNEXITRB-XQNSMLJCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

4.93

ALogP

HBA

HBD

55.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.59

IC50 1 meas. best 8.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	Ki	9.59	9.59	0.3	1
Mineralocorticoid receptor CHEMBL1994	Ki	9.47	9.47	0.3	1
Androgen receptor CHEMBL1871	Ki	8.22	8.22	6.0	1
Progesterone receptor CHEMBL208	Ki	8.21	8.21	6.2	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.03	8.03	9.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	Ki	=	0.257	nM	9.59	Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed ...	24446728
Mineralocorticoid receptor	Ki	=	0.342	nM	9.47	Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed...	24446728
Androgen receptor	Ki	=	5.98	nM	8.22	Displacement of [3H]-methyltrienolone from human androgen receptor expressed in ...	24446728
Progesterone receptor	Ki	=	6.17	nM	8.21	Displacement of [3H]-methyltrienolone from human progesterone receptor expressed...	24446728
NON-PROTEIN TARGET	IC50	=	9.32	nM	8.03	Antiinflammatory activity in human CCD-39SK cells assessed as inhibition of IL-1...	24446728

PubMed	DOI	Target Context	# Activities
24446728	10.1021/jm401616g	NON-PROTEIN TARGET	1
24446728	10.1021/jm401616g	Progesterone receptor	1
24446728	10.1021/jm401616g	Mineralocorticoid receptor	1
24446728	10.1021/jm401616g	Androgen receptor	1
24446728	10.1021/jm401616g	Glucocorticoid receptor	1

Data from ChEMBL 36 via Core Engine