Compound Detail
CHEMBL5418796
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Basic Information
| ChEMBL ID | CHEMBL5418796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGJUVCFLZWJBGA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
4.13
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.59 | 7.59 | 25.9 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.39 | 6.39 | 403.5 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.28 | 6.28 | 524.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 25.88 | nM | 7.59 | Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as sub... | 38031326 |
| Cytochrome P450 1A1 | IC50 | = | 403.53 | nM | 6.39 | Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as sub... | 38031326 |
| Cytochrome P450 1A2 | IC50 | = | 524.57 | nM | 6.28 | Inhibition of recombinant CYP1A2 (unknown origin) using 7-ethoxyresorufin as sub... | 38031326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Unchecked | 2 |
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Cytochrome P450 1B1 | 1 |
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Cytochrome P450 1A1 | 1 |
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine