Compound Detail
CHEMBL451090
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C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)c(O)c(-c5cc(O)c(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL451090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MASOGOGVWNFCIB-YCAHXHNPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
626.5
MW (Da)
-1.98
ALogP
17
HBA
11
HBD
289.7
PSA (Ų)
0.13
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 5.21 | 5.21 | 6130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 6130.0 | nM | 5.21 | 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