Compound Detail
CHEMBL5289447
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Basic Information
| ChEMBL ID | CHEMBL5289447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRUQTPLCBLNIGX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
293.8
MW (Da)
4.66
ALogP
5
HBA
1
HBD
37.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.93 | 6.93 | 118.7 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.23 | 6.23 | 586.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 6.311 | nM | 8.2 | Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate in... | 36512763 |
| Cytochrome P450 1A2 | IC50 | = | 118.7 | nM | 6.93 | Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate in... | 36512763 |
| Cytochrome P450 1A1 | IC50 | = | 586.4 | nM | 6.23 | Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate in... | 36512763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36512763 | 10.1021/acs.jmedchem.2c01306 | Cytochrome P450 1B1 | 2 |
| 36512763 | 10.1021/acs.jmedchem.2c01306 | Unchecked | 2 |
| 36512763 | 10.1021/acs.jmedchem.2c01306 | Cytochrome P450 1A1 | 1 |
| 36512763 | 10.1021/acs.jmedchem.2c01306 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine