Compound Detail

CHEMBL213588

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O=c1c(Cn2ccnc2)c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213588
Phase	Preclinical
Structure Type	MOL
InChI Key	QRPSGPSYOIPDIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.3

MW (Da)

3.61

ALogP

HBA

HBD

91.2

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	7.35	7.35	44.7	3
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	7.02	7.02	95.0	1
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	6.73	6.73	187.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	44.67	nM	7.35	Inhibition of CYP19	16854084
Aromatase	IC50	=	45.0	nM	7.35	Inhibition of CYP19	16854084
Aromatase	IC50	=	45.0	nM	7.35	Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to...	19072235
Cytochrome P450 11B2, mitochondrial	IC50	=	95.0	nM	7.02	Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 M...	18763754
Cytochrome P450 11B1, mitochondrial	IC50	=	187.0	nM	6.73	Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 M...	18763754

PubMed	DOI	Target Context	# Activities
16854084	10.1021/jm060186y	Aromatase	2
18763754	10.1021/jm800683c	Cytochrome P450 11B2, mitochondrial	2
19072235	10.1021/jm800945c	Aromatase	1
18763754	10.1021/jm800683c	Cytochrome P450 11B1, mitochondrial	1
18763754	10.1021/jm800683c	Unchecked	1

Data from ChEMBL 36 via Core Engine