Compound Detail

CHEMBL501080

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CCC1(c2ccco2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL501080
Phase	Preclinical
Structure Type	MOL
InChI Key	BXMUAQLRVCWTKG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

4.58

ALogP

HBA

HBD

75.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	IC50	7.93	7.93	11.8	1
Glucocorticoid receptor CHEMBL2034	IC50	6.72	6.72	190.0	1
Androgen receptor CHEMBL1871	IC50	6.16	6.16	690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	IC50	=	11.8	nM	7.93	Inhibition of progesterone receptor mediated progesterone-induced alkaline phosp...	18504132
Glucocorticoid receptor	IC50	=	190.0	nM	6.72	Antagonist activity at cloned glucocorticoid receptor-ligand binding domain expr...	18504132
Androgen receptor	IC50	=	690.0	nM	6.16	Antagonist activity at cloned androgen receptor-ligand binding domain expressed ...	18504132

PubMed	DOI	Target Context	# Activities
18504132	10.1016/j.bmc.2008.05.018	Androgen receptor	2
18504132	10.1016/j.bmc.2008.05.018	Glucocorticoid receptor	2
18504132	10.1016/j.bmc.2008.05.018	Mineralocorticoid receptor	2
18504132	10.1016/j.bmc.2008.05.018	Progesterone receptor	1
18504132	10.1016/j.bmc.2008.05.018	Rattus norvegicus	1
18504132	10.1016/j.bmc.2008.05.018	Estrogen receptor	1

Data from ChEMBL 36 via Core Engine