Compound Detail
CHEMBL216697
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Basic Information
| ChEMBL ID | CHEMBL216697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AINVOEOJEKKMKB-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
2.42
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 8.7 | 7.68 | 2.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 199.76 | nM | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| Vd | 0.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of cytosolic adenosine kinase | 17197188 |
| Adenosine kinase | IC50 | = | 68.0 | nM | 7.17 | Inhibition of human cytosolic AK | 17154503 |
| Adenosine kinase | IC50 | = | 68.0 | nM | 7.17 | Inhibition of adenosine kinase in intact cells assessed as adenosine phosphoryla... | 17197188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17197188 | 10.1016/j.bmc.2006.12.029 | Rattus norvegicus | 6 |
| 17197188 | 10.1016/j.bmc.2006.12.029 | Adenosine kinase | 2 |
| 17154503 | 10.1021/jm060189a | Adenosine kinase | 1 |
| 17197188 | 10.1016/j.bmc.2006.12.029 | Mus musculus | 1 |
| 17197188 | 10.1016/j.bmc.2006.12.029 | Hepatocyte | 1 |
| 17197188 | 10.1016/j.bmc.2006.12.029 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine