Compound Detail
CHEMBL4740121
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Basic Information
| ChEMBL ID | CHEMBL4740121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEXURXCEUNSVJA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
5.83
ALogP
5
HBA
0
HBD
64.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.55 | 6.43 | 280.0 | 2 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as ... | 30448188 |
| Cytochrome P450 1A1 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresoruf... | 30448188 |
| Cytochrome P450 1B1 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresoruf... | 30448188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30448188 | 10.1016/j.bmc.2018.11.013 | Cytochrome P450 1A1 | 5 |
| 30448188 | 10.1016/j.bmc.2018.11.013 | Cytochrome P450 1B1 | 2 |
Data from ChEMBL 36 via Core Engine