Compound Detail

CHEMBL175799

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Clc1ccc2c(c1)CC/C2=C/c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL175799
Phase	Preclinical
Structure Type	MOL
InChI Key	NFCDNDMUSHGWSU-XFXZXTDPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.7

MW (Da)

4.22

ALogP

HBA

HBD

12.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	7.44	7.44	36.0	1
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	6.52	6.52	301.0	1
Aromatase CHEMBL1978	IC50	5.7	5.7	1990.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	36.0	nM	7.44	In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hams...	15743198
Cytochrome P450 11B1, mitochondrial	IC50	=	301.0	nM	6.52	In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh ham...	15743198
Aromatase	IC50	=	1990.0	nM	5.7	In vitro inhibitory concentration against human placental CYP19 incubated with 5...	15743198
Aromatase	IC50	=	1990.0	nM	5.7	Inhibition of aromatase	20638757

PubMed	DOI	Target Context	# Activities
15743198	10.1021/jm0492397	Cytochrome P450 11B2, mitochondrial	2
20638757	10.1016/j.ejmech.2010.06.033	Aromatase	2
15743198	10.1021/jm0492397	Steroid 17-alpha-hydroxylase/17,20 lyase	1
15743198	10.1021/jm0492397	Cytochrome P450 11B1, mitochondrial	1
15743198	10.1021/jm0492397	Aromatase	1
15743198	10.1021/jm0492397	Unchecked	1

Data from ChEMBL 36 via Core Engine