Compound Detail
CHEMBL347303
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Basic Information
| ChEMBL ID | CHEMBL347303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMKNDIQDOBATQU-UHFFFAOYSA-O |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
231.3
MW (Da)
2.69
ALogP
1
HBA
1
HBD
28.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.06 | 5.06 | 8650.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.63 | 4.63 | 23500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 8650.0 | nM | 5.06 | Concentration required to inhibit cytochrome P450 1A2. | 14640550 |
| Cytochrome P450 2C9 | IC50 | = | 19200.0 | nM | 4.72 | Concentration required to inhibit cytochrome P450 2C9. | 14640550 |
| Cytochrome P450 2C19 | IC50 | = | 23500.0 | nM | 4.63 | Inhibition of cytochrome P450 CYP2C19 | 14640550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640550 | 10.1021/jm020557k | Unchecked | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 1A2 | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 2C9 | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 2C19 | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 2D6 | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine