Compound Detail
CHEMBL61773
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O=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL61773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOWXOHHSFCOOOB-LSCFUAHRSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
0.64
ALogP
11
HBA
3
HBD
156.7
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 5.21
Ki 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Adenosine kinase CHEMBL2982 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 5.21 | 5.21 | 6194.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 1.778 | nM | 8.75 | Inhibition of human ENT1 | 19091561 |
| Adenosine kinase | Ki | = | 3000.0 | nM | 5.52 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 6194.41 | nM | 5.21 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of Toxoplasma gondii adenosine kinase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9554-z | Adenosine kinase | 3 |
| 15055998 | 10.1021/jm030537y | Adenosine kinase | 1 |
| 19091561 | 10.1016/j.bmcl.2008.11.092 | Equilibrative nucleoside transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine