Compound Detail
CHEMBL420020
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Basic Information
| ChEMBL ID | CHEMBL420020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUEIZFLCTVGAEF-PAJIOFOTSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
357.5
MW (Da)
4.52
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.1
IC50 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 8.05 | 8.05 | 9.0 | 3 |
| Unchecked CHEMBL612545 | Ki | 8.0 | 8.0 | 10.0 | 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 | = | 0.08 | nM | 10.1 | Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 micr... | 8277514 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 0.08 | nM | 10.1 | Inhibition of type-2 human steroid 5-alpha-reductase. | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 9.0 | nM | 8.05 | Inhibition of type-1 human steroid 5-alpha-reductase | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 9.0 | nM | 8.05 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 9.0 | nM | 8.05 | Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 micr... | 8277514 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... | 8057283 |
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 |
| 8277514 | 10.1021/jm00078a022 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine