Compound Detail
CHEMBL260055
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C[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL260055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQMBSDGYYCXMPT-KRQFVHPKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
0.99
ALogP
10
HBA
3
HBD
148.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 7.66 | 7.66 | 21.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | IC50 | = | 21.88 | nM | 7.66 | 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 | 1 |
Data from ChEMBL 36 via Core Engine