Compound Detail
CHEMBL66338
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Basic Information
| ChEMBL ID | CHEMBL66338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBMVWQGQKWFSQH-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
1.73
ALogP
6
HBA
1
HBD
80.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL2384 | IC50 | 6.4 | 6.3733 | 400.0 | 3 |
| Adenosine kinase CHEMBL3589 | IC50 | 6.36 | 5.67 | 440.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 400.0 | nM | 6.4 | Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation as... | 11140740 |
| Adenosine kinase | IC50 | = | 440.0 | nM | 6.36 | In vitro inhibition of Adenosine kinase (AK) | 11405650 |
| Adenosine kinase | IC50 | = | 440.0 | nM | 6.36 | Inhibition adenosine kinase activity in rat brain in vitro | 14613327 |
| Adenosine kinase | IC50 | = | 440.0 | nM | 6.36 | Inhibitory concentration against Adenosine Kinase (enzyme) | 15911258 |
| Adenosine kinase | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma... | 11405650 |
| Adenosine kinase | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells | 14613327 |
| Adenosine kinase | IC50 | = | 3600.0 | nM | 5.44 | Inhibitory concentration against Adenosine Kinase (intact cells) | 15911258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405650 | 10.1021/jm000314x | Adenosine kinase | 2 |
| 14613327 | 10.1021/jm030327l | Adenosine kinase | 2 |
| 15911258 | 10.1016/j.bmcl.2005.03.098 | Adenosine kinase | 2 |
| 11140740 | 10.1016/s0960-894x(00)00602-8 | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine