Compound Detail
CHEMBL497137
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Basic Information
| ChEMBL ID | CHEMBL497137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMTCAWWXUQDLPT-DFEHQXHXSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
6.18
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.43 | 4.43 | 36700.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.42 | 4.42 | 37700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.13 | 4.13 | 73500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 36700.0 | nM | 4.43 | Inhibition of human recombinant CYP1A2 | 18249473 |
| Cytochrome P450 2C9 | IC50 | = | 37700.0 | nM | 4.42 | Inhibition of human recombinant CYP2C9 | 18249473 |
| Cytochrome P450 3A4 | IC50 | = | 73500.0 | nM | 4.13 | Inhibition of human recombinant CYP3A4 | 18249473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 1A2 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 3A4 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2C9 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | No relevant target | 1 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2D6 | 1 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2B6 | 1 |
Data from ChEMBL 36 via Core Engine