Compound Detail
CHEMBL274269
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CCCCCN(C(=O)CCCCBr)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL274269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMRMTWUTVVIJSI-IHGFCISLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
6.80
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 6.0 | 6.0 | 1000.0 | 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 | = | 2.42 | nM | 8.62 | In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells | 7707319 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 1000.0 | nM | 6.0 | In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfect... | 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