Compound Detail
CHEMBL68749
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Basic Information
| ChEMBL ID | CHEMBL68749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBIQVVFBLQWGPR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
4.77
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL2384 | IC50 | 8.3 | 7.79 | 5.0 | 3 |
| Adenosine kinase CHEMBL3589 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibition of Adenosine kinase (AK) | 11405650 |
| Adenosine kinase | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation as... | 11140740 |
| Adenosine kinase | IC50 | = | 167.0 | nM | 6.78 | Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma... | 11405650 |
| Adenosine kinase | IC50 | = | 170.0 | nM | 6.77 | Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation ... | 11140740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405650 | 10.1021/jm000314x | Adenosine kinase | 2 |
| 11140740 | 10.1016/s0960-894x(00)00602-8 | Adenosine kinase | 2 |
| 11140740 | 10.1016/s0960-894x(00)00602-8 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine