Compound Detail
CHEMBL557696
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Basic Information
| ChEMBL ID | CHEMBL557696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTEJHXLDDDJLAG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
2.56
ALogP
5
HBA
2
HBD
94.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.99 | 6.99 | 102.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.91 | 5.91 | 1240.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.73 | 5.73 | 1848.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 9.5 | nM | 8.02 | Displacement of [3H]CGS21680 from human adenosine A2A receptor | 19362836 |
| Adenosine receptor A1 | Ki | = | 102.0 | nM | 6.99 | Displacement of [3H]CGS21680 from human adenosine A1 receptor | 19362836 |
| Adenosine receptor A2b | Ki | = | 1240.0 | nM | 5.91 | Binding affinity to adenosine A2B receptor | 19362836 |
| Adenosine receptor A3 | Ki | = | 1848.0 | nM | 5.73 | Binding affinity to adenosine A3 receptor | 19362836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A2a | 3 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A1 | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A2b | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine