Compound Detail
CHEMBL2111766
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Basic Information
| ChEMBL ID | CHEMBL2111766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBANSYCEZHILKL-VNDWYCCKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
3.00
ALogP
4
HBA
0
HBD
53.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 6.37 | 6.37 | 424.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.83 | 4.83 | 14900.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 424.0 | nM | 6.37 | Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 ... | 12139454 |
| Adenosine receptor A1 | Ki | = | 14900.0 | nM | 4.83 | Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand... | 12139454 |
| Adenosine receptor A3 | Ki | = | 30600.0 | nM | 4.51 | Binding affinity against human recombinant Adenosine A3 receptor stably expresse... | 12139454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139454 | 10.1021/jm011093d | Adenosine receptor A1 | 2 |
| 12139454 | 10.1021/jm011093d | Adenosine receptor A2a | 2 |
| 12139454 | 10.1021/jm011093d | Adenosine receptor A3 | 1 |
| 12139454 | 10.1021/jm011093d | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine