Compound Detail
CHEMBL5631027
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Basic Information
| ChEMBL ID | CHEMBL5631027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHEWZNDOBOYRKX-XCVCLJGOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
4.31
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.25 | 7.25 | 55.8 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.93 | 5.93 | 1187.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 55.81 | nM | 7.25 | Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin | 37315474 |
| Cytochrome P450 1A1 | IC50 | = | 1187.0 | nM | 5.93 | 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