Compound Detail
CHEMBL442098
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O=COCCN(CCOC=O)c1nc(N2CCCCC2)c2nc(N(CCOC=O)CCOC=O)nc(N3CCCCC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL442098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQYYXJQPCJBXLF-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
616.7
MW (Da)
0.71
ALogP
16
HBA
0
HBD
169.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.84
Ki 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 8.2 | nM | 8.09 | Inhibition of ENT1 in human K562 cells by flow cytometric assay | 17636949 |
| Equilibrative nucleoside transporter 1 | IC50 | = | 145.0 | nM | 6.84 | Inhibition of ENT1 in human K562 cells by flow cytometric assay | 17636949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17636949 | 10.1021/jm070311l | Equilibrative nucleoside transporter 1 | 3 |
Data from ChEMBL 36 via Core Engine