Compound Detail
CHEMBL4518052
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Basic Information
| ChEMBL ID | CHEMBL4518052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COTORUYVKMEPKU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.9
MW (Da)
5.02
ALogP
4
HBA
0
HBD
36.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.42 | 7.42 | 37.9 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.32 | 7.32 | 47.7 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 37.9 | nM | 7.42 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1B1 | IC50 | = | 47.7 | nM | 7.32 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p... | 31830634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1B1 | 2 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Unchecked | 2 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine