Compound Detail
CHEMBL17245
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COc1ccc(N(C(=O)c2ccccc2)[C@H]2CCC3C4CC[C@H]5N(C)C(=O)CC[C@]5(C)C4CC[C@@]32C)cc1
Basic Information
| ChEMBL ID | CHEMBL17245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COZQUHKCQUPYNJ-HKYYUSARSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
6.57
ALogP
3
HBA
0
HBD
49.9
PSA (Ų)
0.46
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 8.68 | 8.68 | 2.1 | 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 | = | 2.11 | nM | 8.68 | 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