Compound Detail
CHEMBL3415119
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C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3415119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKJRJJXKSVCWCZ-ZKHIMWLXSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
339.5
MW (Da)
4.05
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.89
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.89 | 7.89 | 13.0 | 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 | = | 1.4 | nM | 8.85 | Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate | 25591066 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate | 25591066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25591066 | 10.1021/jm501239f | Steroid 17-alpha-hydroxylase/17,20 lyase | 3 |
Data from ChEMBL 36 via Core Engine