Compound Detail

CHEMBL432751

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C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL432751
Phase	Preclinical
Structure Type	MOL
InChI Key	GYJZZAJJENTSTP-VYAPPMEMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.5

MW (Da)

5.61

ALogP

HBA

HBD

30.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522	IC50	8.68	8.5833	2.1	3
Aromatase CHEMBL1978	IC50	5.75	5.75	1800.0	1
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	2.1	nM	8.68	Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogeste...	7608911
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	2.8	nM	8.55	Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.	7608911
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	3.0	nM	8.52	Inhibition of human progesterone 17-alpha-hydroxylase.	9876107
Aromatase	IC50	=	1800.0	nM	5.75	Inhibition of Cytochrome P450 19A1	7608911
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of Steroid 5-alpha-reductase	7608911

PubMed	DOI	Target Context	# Activities
7608911	10.1021/jm00013a022	Steroid 17-alpha-hydroxylase/17,20 lyase	2
9876107	10.1021/jm981017j	Steroid 17-alpha-hydroxylase/17,20 lyase	1
7608911	10.1021/jm00013a022	Aromatase	1
7608911	10.1021/jm00013a022	Unchecked	1

Data from ChEMBL 36 via Core Engine