Compound Detail
CHEMBL2263382
P-ACETOXY-6-BENZYLTHIOINOSINE Enter ChEMBL ID:
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CC(=O)Oc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL2263382 |
| Name | P-ACETOXY-6-BENZYLTHIOINOSINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGVPQNXPRGYIOC-NVQRDWNXSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
0.66
ALogP
11
HBA
3
HBD
139.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Ki 1 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL2982 | IC50 | 4.82 | 4.82 | 14996.9 | 2 |
| Adenosine kinase CHEMBL2982 | Ki | 4.02 | 4.02 | 96100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 14996.85 | nM | 4.82 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | Ki | = | 96100.0 | nM | 4.02 | Inhibition of Toxoplasma gondii adenosine kinase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9554-z | Adenosine kinase | 3 |
Data from ChEMBL 36 via Core Engine