Compound Detail

CHEMBL2112735

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C[C@]12CC[C@H](O)C=C1CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2112735
Phase	Preclinical
Structure Type	MOL
InChI Key	TVTQJLDGUNMYTM-KURRUYSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.5

MW (Da)

4.70

ALogP

HBA

HBD

52.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430	IC50	6.85	6.85	140.0	1
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522	IC50	6.75	6.75	180.0	1
3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856	IC50	6.37	6.37	430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	140.0	nM	6.85	Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme usin...	11063622
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	180.0	nM	6.75	Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme us...	11063622
3-oxo-5-alpha-steroid 4-dehydrogenase 2	IC50	=	430.0	nM	6.37	Evaluated for the inhibitory activity against human steroid 5-alpha-reductase ty...	11063622

PubMed	DOI	Target Context	# Activities
11063622	10.1021/jm001008m	Steroid 17-alpha-hydroxylase/17,20 lyase	2
11063622	10.1021/jm001008m	3-oxo-5-alpha-steroid 4-dehydrogenase 2	1

Data from ChEMBL 36 via Core Engine