Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL443995

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1C(=O)CC[C@@]2(C)C1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2N(C)C=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443995
Phase Preclinical
Structure Type MOL
InChI Key VGOGCMRIOSVMGU-YVWUBTPPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
3.43
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N2O2
MW 344.50
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.50

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-oxo-5-alpha-steroid 4-dehydrogenase 1
CHEMBL1787
 IC50 5.72 5.72 1900.0 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 = 1900.0 nM 5.72 In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells 7707319

Literature References

PubMed DOI Target Context # Activities
7707319 10.1021/jm00007a013 3-oxo-5-alpha-steroid 4-dehydrogenase 1 1
7707319 10.1021/jm00007a013 3-oxo-5-alpha-steroid 4-dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine