Compound Detail
CHEMBL432386
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Basic Information
| ChEMBL ID | CHEMBL432386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVUQNTKYPPFMID-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.98
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.22
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C9 CHEMBL3397 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 | Ki | = | 100.0 | nM | 7.0 | Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme | 10956186 |
| Cytochrome P450 2C9 | IC50 | = | 600.0 | nM | 6.22 | Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in ye... | 11606127 |
| Cytochrome P450 2C19 | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in y... | 11606127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11606127 | 10.1021/jm010861y | Cytochrome P450 2C8 | 1 |
| 11606127 | 10.1021/jm010861y | Cytochrome P450 2C9 | 1 |
| 11606127 | 10.1021/jm010861y | Cytochrome P450 2C18 | 1 |
| 11606127 | 10.1021/jm010861y | Cytochrome P450 2C19 | 1 |
| 10956186 | 10.1021/jm000048n | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine