Compound Detail
CHEMBL170303
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Basic Information
| ChEMBL ID | CHEMBL170303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARVOJZNLBNQCMK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
12
PK Parameters
3
Publications
0
Known Names
Molecular Properties
285.3
MW (Da)
2.48
ALogP
5
HBA
1
HBD
88.1
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 8.15 | 8.15 | 7.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 410.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3560.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 650.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5380.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 620.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5160.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 315.46 | nM | Rattus norvegicus |
| Cmax | 4065.9 | nM | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| Tmax | 1.1 | hr | Rattus norvegicus |
| Tmax | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 7.1 | nM | 8.15 | In vitro inhibitory concentration against Xanthine oxidase | 11294382 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 7.1 | nM | 8.15 | Inhibition of bovine milk xanthine-oxygen reductase using xanthine as substrate ... | 28478180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11294382 | 10.1016/s0960-894x(01)00093-2 | Rattus norvegicus | 15 |
| 28478180 | 10.1016/j.ejmech.2017.04.031 | Xanthine dehydrogenase/oxidase | 2 |
| 11294382 | 10.1016/s0960-894x(01)00093-2 | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine