Compound Detail
CHEMBL3314206
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Basic Information
| ChEMBL ID | CHEMBL3314206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLJAQDVNMGLRBD-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
191.2
MW (Da)
-0.89
ALogP
6
HBA
2
HBD
114.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.75
EC50 1 meas. best 5.79
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL3649 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Xanthine dehydrogenase CHEMBL3313837 | Ki | 6.99 | 6.99 | 103.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 505.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.79 | 5.79 | 1630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | Ki | = | 1.78 | nM | 8.75 | Inhibition of bovine milk xanthine oxidoreductase by spectrophotometry | 25060641 |
| Xanthine dehydrogenase | Ki | = | 103.57 | nM | 6.99 | Inhibition of Rhodobacter capsulatus xanthine dehydrogenase | 25060641 |
| Unchecked | IC50 | = | 505.0 | nM | 6.3 | Inhibition of 5-OR-RU induced activation of mouse TG40 cells transfected with MA... | 37638616 |
| Unchecked | EC50 | = | 1630.0 | nM | 5.79 | Induction of cell surface translocation of MR1 in human HeLa overexpressing MR1 ... | 37638616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37638616 | 10.1021/acs.jmedchem.3c01122 | Unchecked | 4 |
| 37638616 | 10.1021/acs.jmedchem.3c01122 | HeLa | 2 |
| 25060641 | 10.1021/np500320g | Xanthine dehydrogenase | 1 |
| 25060641 | 10.1021/np500320g | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine