Compound Detail
CHEMBL414427
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CCC[C@H]1CC2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
Basic Information
| ChEMBL ID | CHEMBL414427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODUHNOOKAGMUBU-QMSIHEAASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
429.7
MW (Da)
7.61
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 5.96 | 5.96 | 1100.0 | 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 | = | 9.5 | nM | 8.02 | Inhibition of type 1 steroid-5-alpha-reductase | 7966146 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 1100.0 | nM | 5.96 | 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