Compound Detail

CHEMBL1688890

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O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(Cl)c3)cc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1688890
Phase	Preclinical
Structure Type	MOL
InChI Key	JJPOCVQOQBXDOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.8

MW (Da)

4.27

ALogP

HBA

HBD

57.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	7.51	7.51	31.0	1
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	7.0	7.0	101.0	1
Aromatase CHEMBL1978	IC50	6.89	6.89	130.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B1, mitochondrial	IC50	=	31.0	nM	7.51	Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]...	25462231
Cytochrome P450 11B2, mitochondrial	IC50	=	101.0	nM	7.0	Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]...	25462231
Aromatase	IC50	=	130.0	nM	6.89	Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione a...	21341743
Aromatase	IC50	=	130.0	nM	6.89	Inhibition of human placental microsomal CYP19 using [1beta-3H]androstenedione s...	25462231

PubMed	DOI	Target Context	# Activities
25462231	10.1016/j.ejmech.2014.10.021	Unchecked	2
21341743	10.1021/jm101120u	Aromatase	1
21341743	10.1021/jm101120u	Steroid 17-alpha-hydroxylase/17,20 lyase	1
25462231	10.1016/j.ejmech.2014.10.021	Steroid 17-alpha-hydroxylase/17,20 lyase	1
25462231	10.1016/j.ejmech.2014.10.021	Aromatase	1
25462231	10.1016/j.ejmech.2014.10.021	Cytochrome P450 11B1, mitochondrial	1
25462231	10.1016/j.ejmech.2014.10.021	Cytochrome P450 11B2, mitochondrial	1

Data from ChEMBL 36 via Core Engine