Compound Detail

CHEMBL2163646

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COc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2163646
Phase	Preclinical
Structure Type	MOL
InChI Key	DUGRTHFSQYWGTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

3.36

ALogP

HBA

HBD

47.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	7.4	7.4	40.0	1
Aromatase CHEMBL1978	IC50	7.37	7.37	43.0	1
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	6.98	6.98	104.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B1, mitochondrial	IC50	=	40.0	nM	7.4	Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycortic...	22788843
Aromatase	IC50	=	43.0	nM	7.37	Inhibition of human placental CYP19 using androstenedione substrate	22788843
Cytochrome P450 11B2, mitochondrial	IC50	=	104.0	nM	6.98	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	Aromatase	1
22788843	10.1021/jm3003872	Cytochrome P450 11B1, mitochondrial	1

Data from ChEMBL 36 via Core Engine