Compound Detail
CHEMBL3696099
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Basic Information
| ChEMBL ID | CHEMBL3696099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQORIDVPVHCIRH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
4.87
ALogP
3
HBA
0
HBD
38.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 9.0 | 8.9733 | 1.0 | 3 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.55 | 7.55 | 28.0 | 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 | = | 1.0 | nM | 9.0 | Inhibition of human CYP17A1 | 36031020 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 1.1 | nM | 8.96 | SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final ... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 1.1 | nM | 8.96 | SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final ... | - |
| Cytochrome P450 1A2 | IC50 | = | 28.0 | nM | 7.55 | 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