Compound Detail
CHEMBL61741
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OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL61741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOBIQASFWVQIRM-LSCFUAHRSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.3
MW (Da)
2.04
ALogP
9
HBA
3
HBD
113.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.14
Ki 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Adenosine kinase CHEMBL2982 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 5.14 | 5.14 | 7294.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 4.365 | nM | 8.36 | Inhibition of human ENT1 | 19091561 |
| Adenosine kinase | Ki | = | 700.0 | nM | 6.16 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 7294.58 | nM | 5.14 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of Toxoplasma gondii adenosine kinase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055998 | 10.1021/jm030537y | Toxoplasma gondii | 10 |
| 15055998 | 10.1021/jm030537y | Unchecked | 5 |
| - | 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