Compound Detail
CHEMBL281204
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Basic Information
| ChEMBL ID | CHEMBL281204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQBIOEFDDDEARX-OLZOCXBDSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
249.7
MW (Da)
2.99
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.82
IC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 7.82 | 7.82 | 15.0 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | Ki | 6.0 | 5.635 | 1000.0 | 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 | Ki | = | 15.0 | nM | 7.82 | In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 15.0 | nM | 7.82 | In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 41.0 | nM | 7.39 | In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells. | 8381185 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 1000.0 | nM | 6.0 | In vitro inhibition of recombinant human Steroid 5-alpha-reductase type 2 | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 5400.0 | nM | 5.27 | In vitro inhibition of recombinant human Steroid 5-alpha-reductase type 2 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80363-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 2 |
| - | 10.1016/S0960-894X(01)80363-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 2 |
| 8381185 | 10.1021/jm00055a014 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine