Compound Detail

CHEMBL137040

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C/C(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)=N\O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL137040
Phase	Preclinical
Structure Type	MOL
InChI Key	BBTANPTXEJOKGM-OEAKJJBVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.5

MW (Da)

5.37

ALogP

HBA

HBD

49.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856	IC50	6.33	6.33	470.0	1
3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787	IC50	6.05	6.05	900.0	1
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-oxo-5-alpha-steroid 4-dehydrogenase 2	IC50	=	470.0	nM	6.33	Evaluated for the inhibitory activity against human steroid 5-alpha-reductase ty...	11063622
3-oxo-5-alpha-steroid 4-dehydrogenase 1	IC50	=	900.0	nM	6.05	Evaluated for the inhibitory activity against human steroid 5-alpha-reductase ty...	11063622
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	3600.0	nM	5.44	Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme usin...	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 1	1
11063622	10.1021/jm001008m	3-oxo-5-alpha-steroid 4-dehydrogenase 2	1

Data from ChEMBL 36 via Core Engine