Compound Detail

CHEMBL3263763

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COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3263763
Phase	Preclinical
Structure Type	MOL
InChI Key	UPCKDXKXFLMNKF-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

2.94

ALogP

HBA

HBD

117.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mineralocorticoid receptor CHEMBL1994	IC50	8.37	8.37	4.3	1
Progesterone receptor CHEMBL208	IC50	6.22	6.22	597.0	1
Glucocorticoid receptor CHEMBL2034	IC50	5.32	5.32	4800.0	1
Androgen receptor CHEMBL1871	IC50	5.11	5.11	7780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mineralocorticoid receptor	IC50	=	4.3	nM	8.37	Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based...	24738581
Progesterone receptor	IC50	=	597.0	nM	6.22	Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cell...	24738581
Glucocorticoid receptor	IC50	=	4800.0	nM	5.32	Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based ce...	24738581
Androgen receptor	IC50	=	7780.0	nM	5.11	Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular...	24738581

PubMed	DOI	Target Context	# Activities
24738581	10.1021/jm500206r	No relevant target	2
24738581	10.1021/jm500206r	Mineralocorticoid receptor	1
24738581	10.1021/jm500206r	Progesterone receptor	1
24738581	10.1021/jm500206r	Glucocorticoid receptor	1
24738581	10.1021/jm500206r	Androgen receptor	1

Data from ChEMBL 36 via Core Engine