Compound Detail
CHEMBL4456952
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Basic Information
| ChEMBL ID | CHEMBL4456952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCQYCVMSWZNNRJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
4.37
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
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 1A2 CHEMBL3356 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.19 | 7.19 | 64.7 | 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 CYP1B1 using 7-Ethoxyresorufin as substrate after 30 mins in... | 30503941 |
| Cytochrome P450 1A2 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of CYP1A2 (unknown origin) | 38870715 |
| Cytochrome P450 1A1 | IC50 | = | 64.7 | nM | 7.19 | Inhibition of human CYP1A1 using 7-Ethoxyresorufin as substrate after 15 mins in... | 30503941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503941 | 10.1016/j.ejmech.2018.11.039 | Cytochrome P450 1A1 | 1 |
| 30503941 | 10.1016/j.ejmech.2018.11.039 | Cytochrome P450 1B1 | 1 |
| 30503941 | 10.1016/j.ejmech.2018.11.039 | Cytochrome P450 1A2 | 1 |
| 38870715 | 10.1016/j.bmc.2024.117791 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine