Compound Detail

CHEMBL3765823

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Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3765823
Phase	Preclinical
Structure Type	MOL
InChI Key	LRQSPCAZHXKTHC-UKRRQHHQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

278.8

MW (Da)

3.63

ALogP

HBA

HBD

56.0

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.77

EC50 1 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	EC50	8.31	8.31	4.9	1
Androgen receptor CHEMBL1871	Ki	7.77	7.77	16.9	1
Mineralocorticoid receptor CHEMBL1994	Ki	6.38	6.38	415.0	1
Progesterone receptor CHEMBL208	Ki	6.28	6.28	520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	EC50	=	4.88	nM	8.31	Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotra...	26683992
Androgen receptor	Ki	=	16.9	nM	7.77	Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) ex...	26683992
Mineralocorticoid receptor	Ki	=	415.0	nM	6.38	Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin...	26683992
Progesterone receptor	Ki	=	520.0	nM	6.28	Displacement of [3H]-methyltrienolone from progesterone receptor (unknown origin...	26683992

PubMed	DOI	Target Context	# Activities
26683992	10.1021/acs.jmedchem.5b01168	Androgen receptor	2
26683992	10.1021/acs.jmedchem.5b01168	Progesterone receptor	1
26683992	10.1021/acs.jmedchem.5b01168	Mineralocorticoid receptor	1
26683992	10.1021/acs.jmedchem.5b01168	Glucocorticoid receptor	1

Data from ChEMBL 36 via Core Engine