Compound Detail
CHEMBL112369
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Basic Information
| ChEMBL ID | CHEMBL112369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEGOAAXVUJWIHJ-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
208.2
MW (Da)
-0.17
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.47
EC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL2304404 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 3400.0 | nM | 5.47 | Affinity against adenosine A1 receptor in the brain membranes by the displacemen... | 1331453 |
| Adenosine receptor A1 | Ki | = | 5700.0 | nM | 5.24 | Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... | 8230124 |
| Adenosine receptor A2a | EC50 | = | 9600.0 | nM | 5.02 | Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c... | 1331453 |
| Phosphodiesterase 4 | Ki | = | 26000.0 | nM | 4.58 | Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle | 1331453 |
| Adenosine A2 receptor | Ki | = | 37000.0 | nM | 4.43 | Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... | 8230124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331453 | 10.1021/jm00100a008 | Adenosine receptor A1 | 2 |
| 8230124 | 10.1021/jm00074a015 | Adenosine receptor A1 | 1 |
| 8230124 | 10.1021/jm00074a015 | Adenosine A2 receptor | 1 |
| 1331453 | 10.1021/jm00100a008 | Adenosine receptor A2a | 1 |
| 1331453 | 10.1021/jm00100a008 | Unchecked | 1 |
| 1331453 | 10.1021/jm00100a008 | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine