Compound Detail
CHEMBL323996
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C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CCC2C(=O)NC(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL323996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOJPQMHAJQJQJK-DLQOBOHJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
5.81
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 6.73 | 6.73 | 186.0 | 2 |
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 | = | 186.0 | nM | 6.73 | Inhibition of recombinant human Steroid 5-alpha-reductase type I | 7650670 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 186.0 | nM | 6.73 | Inhibition of type 1 steroid-5-alpha-reductase | 7966146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7650670 | 10.1021/jm00017a001 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 7650670 | 10.1021/jm00017a001 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 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