Compound Detail
CHEMBL4445985
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Basic Information
| ChEMBL ID | CHEMBL4445985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEEAXDGUEMBVMX-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.55
ALogP
5
HBA
3
HBD
122.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.38
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL1929 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | Ki | 8.38 | 7.64 | 4.2 | 2 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | Ki | = | 4.2 | nM | 8.38 | Mixed type inhibition of bovine xanthine oxidase using xanthine as substrate pre... | 31369933 |
| Xanthine dehydrogenase/oxidase | Ki | = | 4.2 | nM | 8.38 | Mixed-type inhibition of xanthine oxidase (unknown origin) assessed as inhibitor... | 34992040 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formati... | 31369933 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 29.0 | nM | 7.54 | Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate prei... | 34992040 |
| Xanthine dehydrogenase/oxidase | Ki | = | 127.0 | nM | 6.9 | Mixed type inhibition of bovine xanthine oxidase using xanthine as substrate pre... | 31369933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31369933 | 10.1016/j.ejmech.2019.07.061 | Xanthine dehydrogenase/oxidase | 6 |
| 34992040 | 10.1016/j.ejmech.2021.114086 | Xanthine dehydrogenase/oxidase | 3 |
| 31369933 | 10.1016/j.ejmech.2019.07.061 | Rattus norvegicus | 2 |
| 31369933 | 10.1016/j.ejmech.2019.07.061 | ADMET | 2 |
| 31369933 | 10.1016/j.ejmech.2019.07.061 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine