Compound Detail
CHEMBL5631026
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Basic Information
| ChEMBL ID | CHEMBL5631026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACEWMYWJBHGPDO-WEVVVXLNSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
4.32
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.69 | 5.69 | 2032.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5933 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 6.53 | nM | 8.19 | Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin | 37315474 |
| Cytochrome P450 1A1 | IC50 | = | 2032.0 | nM | 5.69 | 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 | ADMET | 2 |
| 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 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine