Compound Detail

CHEMBL78003

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C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL78003
Phase	Preclinical
Structure Type	MOL
InChI Key	YIWNIULQOQYDHI-CEJNIXRPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.5

MW (Da)

4.26

ALogP

HBA

HBD

47.8

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.05

Ki 1 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522	Ki	8.1	8.1	8.0	1
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430	IC50	8.05	8.05	9.0	1
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522	IC50	7.72	7.065	19.0	2
Unchecked CHEMBL612545	IC50	6.7	6.7	198.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase	Ki	=	8.0	nM	8.1	Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 n...	9526564
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	9.0	nM	8.05	Inhibition of rat cytochrome P450 17A1	9526564
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	19.0	nM	7.72	Inhibition of human testicular microsomal Cytochrome P450 17A1	9526564
Unchecked	IC50	=	198.0	nM	6.7	Inhibition of human steroid 5-alpha-reductase	9526564
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	386.9	nM	6.41	In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid...	12773039

PubMed	DOI	Target Context	# Activities
9526564	10.1021/jm970568r	Steroid 17-alpha-hydroxylase/17,20 lyase	5
9526564	10.1021/jm970568r	Unchecked	1
12773039	10.1021/jm020576u	Steroid 17-alpha-hydroxylase/17,20 lyase	1

Data from ChEMBL 36 via Core Engine