Compound Detail
CHEMBL43740
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Basic Information
| ChEMBL ID | CHEMBL43740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBEAGEQUAIXDEA-SNAWJCMRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
4.02
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 97.0 | nM | 7.01 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| Cytochrome P450 1A1 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| Cytochrome P450 1A2 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754588 | 10.1021/jm010298j | ADMET | 2 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1A1 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1A2 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine