Compound Detail
CHEMBL475104
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OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL475104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYGQSQMEEGKZDL-LSCFUAHRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
453.3
MW (Da)
1.49
ALogP
9
HBA
3
HBD
113.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 7.69 | 7.685 | 20.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 20.54 | nM | 7.69 | Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter | 15081020 |
| Equilibrative nucleoside transporter 1 | Ki | = | 20.89 | nM | 7.68 | Inhibition of human ENT1 | 19091561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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