Compound Detail

CHEMBL2163641

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C=C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2163641
Phase	Preclinical
Structure Type	MOL
InChI Key	AHCDMEKROUDJMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

265.3

MW (Da)

2.24

ALogP

HBA

HBD

38.1

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	7.77	7.77	17.0	1
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	7.72	7.72	19.0	1
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	17.0	nM	7.77	Inhibition of human placental CYP19 using androstenedione substrate	22788843
Cytochrome P450 11B1, mitochondrial	IC50	=	19.0	nM	7.72	Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycortic...	22788843
Cytochrome P450 11B2, mitochondrial	IC50	=	100.0	nM	7.0	Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycortic...	22788843

PubMed	DOI	Target Context	# Activities
22788843	10.1021/jm3003872	Unchecked	3
22788843	10.1021/jm3003872	Steroid 17-alpha-hydroxylase/17,20 lyase	1
22788843	10.1021/jm3003872	Cytochrome P450 11B2, mitochondrial	1
22788843	10.1021/jm3003872	Cytochrome P450 11B1, mitochondrial	1
22788843	10.1021/jm3003872	Aromatase	1

Data from ChEMBL 36 via Core Engine