Compound Detail
CHEMBL280155
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Basic Information
| ChEMBL ID | CHEMBL280155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEXQLYFTKBAWDD-KFFMOSLCSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.54
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 8.85 | 8.85 | 1.4 | 2 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 CHEMBL1958 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 6.62 | 6.62 | 240.0 | 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 | = | 1.4 | nM | 8.85 | Binding affinity for human 5-alpha reductase 2 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 1.4 | nM | 8.85 | Inhibitory activity measured on human steroid 5-alpha-reductase type 2 | 7629802 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 | Ki | = | 10.0 | nM | 8.0 | Binding affinity for 3-beta-hydroxysteroid dehydrogenase | 9135028 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | Inhibition of recombinant human adrenal 3-beta-hydroxy-delta-5-steroid dehydroge... | 7629802 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 240.0 | nM | 6.62 | Binding affinity for human 5 alpha reductase 1 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 240.0 | nM | 6.62 | Inhibition of recombinant steroid 5-alpha-reductase type I | 7629802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 9135028 | 10.1021/jm960697s | 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 | 1 |
| 7629802 | 10.1021/jm00014a015 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 7629802 | 10.1021/jm00014a015 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 7629802 | 10.1021/jm00014a015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine