Compound Detail
CHEMBL503182
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O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL503182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTKPDMUTDKZZOL-JZKFIENUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.5
MW (Da)
-3.01
ALogP
18
HBA
12
HBD
309.9
PSA (Ų)
0.11
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 5.19 | 5.19 | 6520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 6520.0 | nM | 5.19 | Inhibition of xanthine oxidase-mediated formation of uric acid by spectrophotome... | 12444671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12444671 | 10.1021/np0200764 | No relevant target | 1 |
| 12444671 | 10.1021/np0200764 | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine