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Compound Detail

CHEMBL125855

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CC(C)CCCC(C)C1CCC2C3CC=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125855
Phase Preclinical
Structure Type MOL
InChI Key MQJFLUWTYLLCEZ-WXCGXNTQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.7
MW (Da)
7.05
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H45NO
MW 399.66
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 1.75

Activity Summary

IC50 1 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-oxo-5-alpha-steroid 4-dehydrogenase 1
CHEMBL1787
 IC50 8.37 8.37 4.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-oxo-5-alpha-steroid 4-dehydrogenase 1 IC50 = 4.3 nM 8.37 Inhibition of type 1 steroid-5-alpha-reductase 7966146

Literature References

PubMed DOI Target Context # Activities
7966146 10.1021/jm00049a003 3-oxo-5-alpha-steroid 4-dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine