Compound Detail
CHEMBL3127117
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Basic Information
| ChEMBL ID | CHEMBL3127117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUDBGOIKEKOXPO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
405.8
MW (Da)
2.99
ALogP
6
HBA
2
HBD
99.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1075246 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 80.0 | nM | Rattus norvegicus |
| F | 22.0 | % | Rattus norvegicus |
| T1/2 | 13.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1... | 24508129 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 7.943 | nM | 8.1 | Inhibition of rat xanthine oxidase | 24508129 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24508129 | 10.1016/j.bmcl.2014.01.050 | Rattus norvegicus | 7 |
| 24508129 | 10.1016/j.bmcl.2014.01.050 | Caco-2 | 3 |
| 24508129 | 10.1016/j.bmcl.2014.01.050 | Xanthine dehydrogenase/oxidase | 2 |
| 24508129 | 10.1016/j.bmcl.2014.01.050 | Plasma | 1 |
| 24508129 | 10.1016/j.bmcl.2014.01.050 | Unchecked | 1 |
| 24508129 | 10.1016/j.bmcl.2014.01.050 | Liver microsome | 1 |
| 24508129 | 10.1016/j.bmcl.2014.01.050 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine