Compound Detail

CHEMBL1672545

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CC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672545
Phase	Preclinical
Structure Type	MOL
InChI Key	LGAUBOVPGJHLSD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

4.13

ALogP

HBA

HBD

74.9

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.1

IC50 1 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	9.1	9.1	0.8	1
Progesterone receptor CHEMBL208	IC50	8.17	8.17	6.8	1
Mineralocorticoid receptor CHEMBL1994	Ki	5.83	5.83	1490.0	1
Glucocorticoid receptor CHEMBL2034	Ki	5.82	5.82	1530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	0.795	nM	9.1	Displacement of [3H]methyltrienolone from human progesterone receptor expressed ...	24900294
Progesterone receptor	IC50	=	6.81	nM	8.17	Antagonist activity at human progesterone receptor expressed in HEK293 cells ass...	24900294
Mineralocorticoid receptor	Ki	=	1490.0	nM	5.83	Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expre...	24900294
Glucocorticoid receptor	Ki	=	1530.0	nM	5.82	Displacement of [3H]methyltrienolone from human glucocorticoid receptor expresse...	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