Compound Detail
CHEMBL125579
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CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)N(C)C1=C[C@@H]3c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL125579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTGOSNUCJYCKAE-FLPQJPHUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
475.8
MW (Da)
8.45
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 2170.0 | nM | 5.66 | Inhibition of type 2 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 |
| 7966146 | 10.1021/jm00049a003 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine