Compound Detail
CHEMBL43396
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Basic Information
| ChEMBL ID | CHEMBL43396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUOXVOMLPNADJK-ONEGZZNKSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
3.47
ALogP
3
HBA
0
HBD
31.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.89 | 5.38 | 1300.0 | 2 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| RAW264.7 | IC50 | = | 1300.0 | nM | 5.89 | Inhibitory effect on PGE-2 production in LPS-stimulated RAW264.7 cells | 15080988 |
| Cytochrome P450 1B1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| Cytochrome P450 1A1 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| RAW264.7 | IC50 | = | 13500.0 | nM | 4.87 | Inhibitory activity against nitric oxide production in lipopolysaccharide-activa... | 14552759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754588 | 10.1021/jm010298j | ADMET | 2 |
| 15080988 | 10.1016/j.bmcl.2004.02.038 | RAW264.7 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1A1 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1A2 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1B1 | 1 |
| 14552759 | 10.1016/j.bmcl.2003.08.013 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine