Compound Detail
CHEMBL345544
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 | CHEMBL345544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAXPHFURDFRYJX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
2.45
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.55 | 6.55 | 283.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.02 | 5.02 | 9540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C19 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of cytochrome P450 CYP2C19 | 14640550 |
| Unchecked | IC50 | = | 177.0 | nM | 6.75 | Inhibitory activity against 20-HETE production from arachidonic acid using human... | 14640550 |
| Cytochrome P450 1A2 | IC50 | = | 283.0 | nM | 6.55 | Concentration required to inhibit cytochrome P450 1A2. | 14640550 |
| Cytochrome P450 2C9 | IC50 | = | 2800.0 | nM | 5.55 | Concentration required to inhibit cytochrome P450 2C9. | 14640550 |
| Cytochrome P450 2D6 | IC50 | = | 9540.0 | nM | 5.02 | Concentration required to inhibit cytochrome P450 2D6. | 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