Compound Detail

CHEMBL2115222

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C[C@]12CC[C@H]3[C@@H](CNC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1c(C(F)(F)F)cccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2115222
Phase	Preclinical
Structure Type	MOL
InChI Key	FIRKCWVDFVAVJO-QNLPRMKJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.0

MW (Da)

7.14

ALogP

HBA

HBD

58.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787	Ki	9.7	9.46	0.2	2
Unchecked CHEMBL612545	Ki	6.8	6.615	160.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-oxo-5-alpha-steroid 4-dehydrogenase 1	Ki	=	0.2	nM	9.7	Inhibition of recombinant steroid 5-alpha-reductase type I	7629802
3-oxo-5-alpha-steroid 4-dehydrogenase 1	Ki	=	0.6	nM	9.22	Inhibition of recombinant steroid 5-alpha-reductase type I	7629802
Unchecked	Ki	=	160.0	nM	6.8	Inhibition of recombinant human adrenal 3-beta-hydroxy-delta-5-steroid dehydroge...	7629802
Unchecked	Ki	=	370.0	nM	6.43	Inhibition of recombinant human adrenal 3-beta-hydroxy-delta-5-steroid dehydroge...	7629802

PubMed	DOI	Target Context	# Activities
7629802	10.1021/jm00014a015	3-oxo-5-alpha-steroid 4-dehydrogenase 1	2
7629802	10.1021/jm00014a015	3-oxo-5-alpha-steroid 4-dehydrogenase 2	2
7629802	10.1021/jm00014a015	Unchecked	2

Data from ChEMBL 36 via Core Engine