Compound Detail
CHEMBL64616
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Basic Information
| ChEMBL ID | CHEMBL64616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKSZXMSYBGLUJH-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
2.05
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Ki 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL1820 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 4.52 | 4.52 | 30500.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | Ki | 4.49 | 4.49 | 32100.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 30500.0 | nM | 4.52 | Inhibitory activity against Xanthine Oxidase | 8691450 |
| Xanthine dehydrogenase/oxidase | Ki | = | 32100.0 | nM | 4.49 | Inhibitory activity against Xanthine Oxidase | 8691450 |
| Thymidine kinase | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691450 | 10.1021/jm950876u | Xanthine dehydrogenase/oxidase | 2 |
| 2153203 | 10.1021/jm00163a033 | Thymidine kinase | 2 |
Data from ChEMBL 36 via Core Engine