Compound Detail
CHEMBL310336
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Basic Information
| ChEMBL ID | CHEMBL310336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBDFGDJIQMKOLL-QGSFHLTQSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
4.87
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Ki 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.15 | 7.485 | 7.0 | 2 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | Ki | = | 1.9 | nM | 8.72 | Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 n... | 9526564 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human testicular microsomal Cytochrome P450 17A1 | 9526564 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of rat Cytochrome P450 17A1 | 9526564 |
| Unchecked | IC50 | = | 142.0 | nM | 6.85 | Inhibition of human steroid 5-alpha-reductase | 9526564 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 150.0 | nM | 6.82 | In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid... | 12773039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526564 | 10.1021/jm970568r | Steroid 17-alpha-hydroxylase/17,20 lyase | 3 |
| 9526564 | 10.1021/jm970568r | Unchecked | 1 |
| 12773039 | 10.1021/jm020576u | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
Data from ChEMBL 36 via Core Engine