Compound Detail
CHEMBL5289073
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5289073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWFITGVIMAVRMA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
200.2
MW (Da)
1.80
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.0
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 4.33 | 4.33 | 46600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 10.0 | nM | 8.0 | Competitive inhibition of CYP2A6 (unknown origin) | 36889653 |
| Cytochrome P450 2A6 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of CYP2A6 (unknown origin) | 36889653 |
| Cytochrome P450 3A4 | Ki | = | 46600.0 | nM | 4.33 | Mixed type inhibition of CYP3A4 (unknown origin) | 36889653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36889653 | 10.1016/j.bmcl.2023.129206 | Cytochrome P450 2A6 | 3 |
| 36889653 | 10.1016/j.bmcl.2023.129206 | Cytochrome P450 3A4 | 1 |
| 36889653 | 10.1016/j.bmcl.2023.129206 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine