Compound Detail
CHEMBL418496
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OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL418496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBQDRESFZVYMJZ-LSCFUAHRSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
0.87
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
Ki 3 meas. best 8.04
IC50 2 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 8.04 | 8.04 | 9.0 | 2 |
| Adenosine kinase CHEMBL2982 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 4.99 | 4.99 | 10300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 9.02 | nM | 8.04 | Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter | 15081020 |
| Equilibrative nucleoside transporter 1 | Ki | = | 9.12 | nM | 8.04 | Inhibition of human ENT1 | 19091561 |
| Adenosine kinase | Ki | = | 1200.0 | nM | 5.92 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 10303.86 | nM | 4.99 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 10300.0 | nM | 4.99 | 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 |
| 15081020 | 10.1016/j.bmcl.2004.02.016 | Equilibrative nucleoside transporter 1 | 1 |
| 19091561 | 10.1016/j.bmcl.2008.11.092 | Equilibrative nucleoside transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine