Compound Detail
CHEMBL3956116
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Basic Information
| ChEMBL ID | CHEMBL3956116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUOVJLXFIJYJIH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
3.77
ALogP
4
HBA
0
HBD
43.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.39 | 7.39 | 41.0 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.5 | 6.5 | 318.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 41.0 | nM | 7.39 | SPA assay: The assays were performed in U-bottom 384-well optiplates. The final ... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human CYP17A1 | 36031020 |
| Cytochrome P450 1A2 | IC50 | = | 318.0 | nM | 6.5 | Inhibition of CYP1A2 (unknown origin) | 36031020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36031020 | 10.1016/j.bmcl.2022.128951 | ADMET | 3 |
| 36031020 | 10.1016/j.bmcl.2022.128951 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 36031020 | 10.1016/j.bmcl.2022.128951 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine