Compound Detail
CHEMBL2338666
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COc1cccc2c1C(=O)c1c(OC)cc(/C=N/[C@H]3C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1C2=O
Basic Information
| ChEMBL ID | CHEMBL2338666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBDMNFUTRMHYER-BWIGBHNMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
625.6
MW (Da)
1.98
ALogP
14
HBA
0
HBD
179.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 5.07 | 5.07 | 8430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 8430.0 | nM | 5.07 | Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6... | 24556143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24556143 | 10.1016/j.ejmech.2014.01.058 | Xanthine dehydrogenase/oxidase | 2 |
| 23380475 | 10.1016/j.bmc.2013.01.015 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine