Compound Detail
CHEMBL3402696
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Basic Information
| ChEMBL ID | CHEMBL3402696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOSCSHKGZUCDMS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
3
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
4.22
ALogP
5
HBA
1
HBD
78.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 47310.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 52870.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12390.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12540.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.691 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 12231.48 | nM | Rattus norvegicus |
| F | 84.31 | % | Rattus norvegicus |
| T1/2 | 7.95 | hr | Rattus norvegicus |
| T1/2 | 4.37 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
| Vd | 0.635 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.5 | nM | 8.46 | Inhibition of butter milk Xanthine oxidase using xanthine as substrate preincuba... | 25704891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25704891 | 10.1016/j.bmcl.2015.01.055 | Rattus norvegicus | 12 |
| 25704891 | 10.1016/j.bmcl.2015.01.055 | Unchecked | 1 |
| 25704891 | 10.1016/j.bmcl.2015.01.055 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine