Compound Detail
CHEMBL86021
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Basic Information
| ChEMBL ID | CHEMBL86021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRVGOCBPYAWHNA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
238.3
MW (Da)
2.34
ALogP
5
HBA
2
HBD
74.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Ki 1 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL1929 | Ki | 6.81 | 6.81 | 155.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 5.54 | 5.54 | 2850.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.54 | 5.54 | 2850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | Ki | = | 155.0 | nM | 6.81 | Inhibitory activity against Xanthine Oxidase | 8691450 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 2850.0 | nM | 5.54 | Inhibitory activity against Xanthine Oxidase | 8691450 |
| Unchecked | IC50 | = | 2850.0 | nM | 5.54 | Inhibition of butter milk xanthine oxidase (unknown origin) assessed as reductio... | 28478180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691450 | 10.1021/jm950876u | Xanthine dehydrogenase/oxidase | 2 |
| 28478180 | 10.1016/j.ejmech.2017.04.031 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine