Compound Detail
CHEMBL305113
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Basic Information
| ChEMBL ID | CHEMBL305113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZPCMYKOSKILNC-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
207.2
MW (Da)
1.27
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.7
Kd 1 meas. best 5.4
Ki 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.4 | 5.4 | 4000.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | Ki | 4.75 | 4.75 | 17700.0 | 1 |
| Thymidine kinase CHEMBL1820 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 4000.0 | nM | 5.4 | Binding affinity to Clostridium difficile [5'-32P]guaA riboswitch by polyacrylam... | 29220796 |
| Xanthine dehydrogenase/oxidase | Ki | = | 17700.0 | nM | 4.75 | Inhibitory activity against Xanthine Oxidase | 8691450 |
| Thymidine kinase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
| Thymidine kinase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 25500.0 | nM | 4.59 | Inhibitory activity against Xanthine Oxidase | 8691450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691450 | 10.1021/jm950876u | Xanthine dehydrogenase/oxidase | 2 |
| 2153203 | 10.1021/jm00163a033 | Thymidine kinase | 2 |
| 29220796 | 10.1016/j.ejmech.2017.11.079 | Clostridioides difficile | 1 |
| 29220796 | 10.1016/j.ejmech.2017.11.079 | Unchecked | 1 |
| 29220796 | 10.1016/j.ejmech.2017.11.079 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine