Compound Detail
CHEMBL138173
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C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
Basic Information
| ChEMBL ID | CHEMBL138173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTYJWRJHWYZYOK-REHKDQSCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
5.54
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.62
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.4
Ki 1 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 8.16 | 8.16 | 6.9 | 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 | = | 0.04 | nM | 10.4 | Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 micr... | 8277514 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 6.9 | nM | 8.16 | Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 micr... | 8277514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277514 | 10.1021/jm00078a022 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 8277514 | 10.1021/jm00078a022 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 8277514 | 10.1021/jm00078a022 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine