Compound Detail
CHEMBL60779
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Cc1cc(C)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL60779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQGBDPBUDXKYNM-WVSUBDOOSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
1.66
ALogP
9
HBA
3
HBD
113.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.51
Ki 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 5.72 | 5.72 | 1905.5 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 4.51 | 4.51 | 31100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 1905.46 | nM | 5.72 | Inhibition of human ENT1 | 19091561 |
| Adenosine kinase | IC50 | = | 31117.16 | nM | 4.51 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 31100.0 | nM | 4.51 | 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