Compound Detail
CHEMBL457087
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Basic Information
| ChEMBL ID | CHEMBL457087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKEFZPVBNQHTIE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
574.1
MW (Da)
5.19
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C9 CHEMBL3397 | Ki | 7.35 | 7.35 | 44.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 | Ki | = | 44.34 | nM | 7.35 | Binding affinity to CYP2C9 | 18255300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18255300 | 10.1016/j.bmc.2008.01.021 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine