Compound Detail
CHEMBL310710
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Basic Information
| ChEMBL ID | CHEMBL310710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWNKOTRIVOSAHS-PAJIOFOTSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
385.6
MW (Da)
2.33
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.66
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 7.48 | 7.48 | 33.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 5.07 | 5.07 | 8600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 33.0 | nM | 7.48 | In vitro inhibitory activity against human type 2 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 micr... | 8277514 |
| Unchecked | Ki | = | 220.0 | nM | 6.66 | In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 8600.0 | nM | 5.07 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 8600.0 | nM | 5.07 | Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 micr... | 8277514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8057283 | 10.1021/jm00041a014 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 8057283 | 10.1021/jm00041a014 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 8057283 | 10.1021/jm00041a014 | Unchecked | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine