Compound Detail
CHEMBL59168
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Basic Information
| ChEMBL ID | CHEMBL59168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFGAQVIVJYKHHC-SCFUHWHPSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
1.04
ALogP
9
HBA
3
HBD
113.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.09
Ki 2 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 7.79 | 7.79 | 16.2 | 1 |
| Adenosine kinase CHEMBL2982 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 5.09 | 5.09 | 8200.0 | 2 |
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 4.92 | 4.92 | 12022.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 16.22 | nM | 7.79 | Inhibition of human ENT1 | 19091561 |
| Adenosine kinase | Ki | = | 1300.0 | nM | 5.89 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 8203.52 | nM | 5.09 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Equilibrative nucleoside transporter 1 | IC50 | = | 12022.64 | nM | 4.92 | Binding affinity to ENT1 transporter | 18289860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9554-z | Adenosine kinase | 3 |
| 15055998 | 10.1021/jm030537y | Adenosine kinase | 1 |
| 18289860 | 10.1016/j.bmc.2008.01.044 | Equilibrative nucleoside transporter 1 | 1 |
| 19091561 | 10.1016/j.bmcl.2008.11.092 | Equilibrative nucleoside transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine