Compound Detail

CHEMBL166845

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Oc1ccc(Cn2ccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL166845
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEFROCQEWXHIEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

174.2

MW (Da)

1.64

ALogP

HBA

HBD

38.0

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430	IC50	5.83	5.1625	1470.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	1470.0	nM	5.83	Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha	20675132
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	2496.0	nM	5.6	Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17...	20675132
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	8220.0	nM	5.08	Inhibition of rat microsomal 17,20-lyase component of P450-17alpha	16750362
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	72050.0	nM	4.14	Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha	16750362

PubMed	DOI	Target Context	# Activities
16750362	10.1016/j.bmcl.2006.05.070	Steroid 17-alpha-hydroxylase/17,20 lyase	2
20675132	10.1016/j.bmcl.2010.02.100	Steroid 17-alpha-hydroxylase/17,20 lyase	2
2299645	10.1021/jm00164a051	Dopamine beta-hydroxylase	1

Data from ChEMBL 36 via Core Engine