Compound Detail
CHEMBL5630146
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Basic Information
| ChEMBL ID | CHEMBL5630146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEKLHJCHYONPMB-YRNVUSSQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
5.89
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.0 | 8.0 | 10.1 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.91 | 5.91 | 1241.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 10.05 | nM | 8.0 | Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin | 37315474 |
| Cytochrome P450 1A1 | IC50 | = | 1241.0 | nM | 5.91 | Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin | 37315474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1B1 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1A1 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1A2 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine