Compound Detail
CHEMBL170132
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CC(C)n1c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL170132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJLGEFLZQAZZCD-VVZAMHAXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.63
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C9 CHEMBL3397 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 | Ki | = | 3300.0 | nM | 5.48 | Binding affinity towards cytochrome P450 2C9 | 14761192 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14761192 | 10.1021/jm030972s | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine