Compound Detail
CHEMBL172682
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Basic Information
| ChEMBL ID | CHEMBL172682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWWAVZYQYBZPOO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
229.2
MW (Da)
1.15
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 8.62 | 7.03 | 2.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 2.4 | nM | 8.62 | Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins follo... | 28918097 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 3600.0 | nM | 5.44 | In vitro inhibitory concentration against Xanthine oxidase | 11294382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11294382 | 10.1016/s0960-894x(01)00093-2 | Xanthine dehydrogenase/oxidase | 1 |
| 28918097 | 10.1016/j.ejmech.2017.08.047 | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine