Compound Detail
CHEMBL571939
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O=C(CCCCCNC(=O)c1cccc(I)c1)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL571939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJQJDNQJPCHEES-SLXDEKLDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
804.7
MW (Da)
3.41
ALogP
13
HBA
5
HBD
206.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Ki 1 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 10.74 | 10.74 | 0.0 | 1 |
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 0.018 | nM | 10.74 | Displacement of SAENTA-fluorescein from human ENT1 in HL60 cells by flow cytomet... | 19632836 |
| Equilibrative nucleoside transporter 1 | IC50 | = | 1.4 | nM | 8.85 | Displacement of SAENTA-fluorescein from human ENT1 in HL60 cells by flow cytomet... | 19632836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19632836 | 10.1016/j.bmcl.2009.07.017 | Equilibrative nucleoside transporter 1 | 2 |
Data from ChEMBL 36 via Core Engine