Compound Detail
CHEMBL66811
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Basic Information
| ChEMBL ID | CHEMBL66811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALPXBFYOHXHXPE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
3.94
ALogP
9
HBA
1
HBD
109.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.61
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 6.61 | 6.61 | 246.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.03 | 5.03 | 9450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 246.0 | nM | 6.61 | Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A recept... | 9622554 |
| Adenosine receptor A2a | IC50 | = | 500.0 | nM | 6.3 | Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets | 9622554 |
| Adenosine receptor A1 | Ki | = | 9450.0 | nM | 5.03 | Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parent... | 9622554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622554 | 10.1021/jm9708689 | Adenosine receptor A2a | 2 |
| 9622554 | 10.1021/jm9708689 | Adenosine receptor A1 | 1 |
| 9622554 | 10.1021/jm9708689 | Adenosine receptor A3 | 1 |
| 9622554 | 10.1021/jm9708689 | Adenosine receptors; A1 & A2a | 1 |
| 9622554 | 10.1021/jm9708689 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine