Compound Detail
CHEMBL169526
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Basic Information
| ChEMBL ID | CHEMBL169526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AETHRPHBGJAIBT-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
16
PK Parameters
9
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
2.87
ALogP
5
HBA
1
HBD
88.1
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 8.46 | 8.185 | 3.5 | 4 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 8.24 | 8.24 | 5.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 660.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11440.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1640.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 25630.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1770.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 26400.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 30310.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 467.71 | nM | Rattus norvegicus |
| Cmax | 7650.42 | nM | Rattus norvegicus |
| Cmax | 21681.76 | nM | Rattus norvegicus |
| T1/2 | 6.0 | hr | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| Tmax | 3.5 | hr | Rattus norvegicus |
| Tmax | 3.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 3.5 | nM | 8.46 | Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins follo... | 28918097 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 5.8 | nM | 8.24 | In vitro inhibitory concentration against Xanthine oxidase | 11294382 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 5.8 | nM | 8.24 | Inhibition of bovine milk xanthine-oxygen reductase using xanthine as substrate ... | 28478180 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 5.8 | nM | 8.24 | Inhibition of xanthine oxidase (unknown origin) | 30630716 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 5.8 | nM | 8.24 | Inhibition of XO (unknown origin) using xanthine as substrate by spectrophotomet... | 37974965 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of bovine xanthine oxidase assessed as reduction in uric acid product... | 28693909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11294382 | 10.1016/s0960-894x(01)00093-2 | Rattus norvegicus | 15 |
| 28918097 | 10.1016/j.ejmech.2017.08.047 | Rattus norvegicus | 4 |
| 28478180 | 10.1016/j.ejmech.2017.04.031 | Xanthine dehydrogenase/oxidase | 2 |
| 11294382 | 10.1016/s0960-894x(01)00093-2 | Xanthine dehydrogenase/oxidase | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| 28693909 | 10.1016/j.bmcl.2017.06.059 | Xanthine dehydrogenase/oxidase | 1 |
| 28918097 | 10.1016/j.ejmech.2017.08.047 | Xanthine dehydrogenase/oxidase | 1 |
| 30630716 | 10.1016/j.bmcl.2019.01.005 | Xanthine dehydrogenase/oxidase | 1 |
| 37974965 | 10.1039/d3md00316g | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine