Compound Detail

CHEMBL1672541

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Cc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672541
Phase	Preclinical
Structure Type	MOL
InChI Key	WIMXURNPWBOQET-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.5

MW (Da)

4.44

ALogP

HBA

HBD

74.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.53

IC50 1 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	9.53	9.53	0.3	1
Progesterone receptor CHEMBL208	IC50	8.47	8.47	3.4	1
Mineralocorticoid receptor CHEMBL1994	Ki	6.9	6.9	126.0	1
Glucocorticoid receptor CHEMBL2034	Ki	6.8	6.8	157.0	1
Androgen receptor CHEMBL1871	Ki	6.39	6.39	403.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	0.298	nM	9.53	Displacement of [3H]methyltrienolone from human progesterone receptor expressed ...	24900294
Progesterone receptor	IC50	=	3.38	nM	8.47	Antagonist activity at human progesterone receptor expressed in HEK293 cells ass...	24900294
Mineralocorticoid receptor	Ki	=	126.0	nM	6.9	Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expre...	24900294
Glucocorticoid receptor	Ki	=	157.0	nM	6.8	Displacement of [3H]methyltrienolone from human glucocorticoid receptor expresse...	24900294
Androgen receptor	Ki	=	403.0	nM	6.39	Displacement of [3H]methyltrienolone from human androgen receptor expressed in H...	24900294

PubMed	DOI	Target Context	# Activities
24900294	10.1021/ml100220b	Mineralocorticoid receptor	3
24900294	10.1021/ml100220b	Progesterone receptor	3
24900294	10.1021/ml100220b	Glucocorticoid receptor	1
24900294	10.1021/ml100220b	Androgen receptor	1

Data from ChEMBL 36 via Core Engine