Compound Detail
CHEMBL4558857
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Basic Information
| ChEMBL ID | CHEMBL4558857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXOJKDRMXQJKNN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
4.68
ALogP
3
HBA
0
HBD
33.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.74 | 6.74 | 183.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A1 | IC50 | = | 9.6 | nM | 8.02 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A2 | IC50 | = | 183.3 | nM | 6.74 | 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 | Unchecked | 2 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1B1 | 1 |
| 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