Compound Detail
CHEMBL428031
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O=[N+]([O-])c1ccc(CSc2nc(NCCc3ccccc3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL428031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPPLEYAZRUDHPF-UMCMBGNQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.29
ALogP
12
HBA
4
HBD
168.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 6.41 | 6.41 | 394.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 394.0 | nM | 6.41 | Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins b... | 17881236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17881236 | 10.1016/j.bmc.2007.08.058 | Equilibrative nucleoside transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine