Compound Detail
CHEMBL261227
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O=[N+]([O-])c1ccc2c(c1)CCN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
Basic Information
| ChEMBL ID | CHEMBL261227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXRPMAAEQJTULQ-NVQRDWNXSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
-0.09
ALogP
11
HBA
3
HBD
159.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.82
IC50 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 7.82 | 7.82 | 15.0 | 2 |
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 6.74 | 6.74 | 182.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 15.0 | nM | 7.82 | Binding affinity of compound towards Nucleoside transporter es-type by facile co... | 12593662 |
| Equilibrative nucleoside transporter 1 | Ki | = | 15.0 | nM | 7.82 | Displacement of 5-(SAENTA)-X8-fluorescein from human ENT1 transporter in human K... | 18289860 |
| Equilibrative nucleoside transporter 1 | IC50 | = | 181.97 | nM | 6.74 | Binding affinity to ENT1 transporter | 18289860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18289860 | 10.1016/j.bmc.2008.01.044 | Equilibrative nucleoside transporter 1 | 2 |
| 12593662 | 10.1021/jm020405p | Equilibrative nucleoside transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine