Compound Detail
CHEMBL76192
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Basic Information
| ChEMBL ID | CHEMBL76192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGGHOARHZNQZFF-UBCBZESQSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
372.6
MW (Da)
3.82
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.05
IC50 2 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 9.06 | 9.06 | 0.9 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 6.09 | 6.09 | 820.0 | 3 |
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 | = | 0.88 | nM | 9.06 | In vitro inhibitory activity against human type 2 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 0.88 | nM | 9.06 | Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 micr... | 8277514 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 0.89 | nM | 9.05 | Inhibition of type-2 human steroid 5-alpha-reductase. | - |
| Unchecked | Ki | = | 150.0 | nM | 6.82 | In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 820.0 | nM | 6.09 | Inhibition of type-1 human steroid 5-alpha-reductase | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 820.0 | nM | 6.09 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 820.0 | nM | 6.09 | Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 micr... | 8277514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00054-6 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/0960-894X(96)00054-6 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 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