Compound Detail
CHEMBL111086
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Basic Information
| ChEMBL ID | CHEMBL111086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWWOBTIPLRGIDS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
5.33
ALogP
5
HBA
0
HBD
56.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.08 | 8.08 | 8.3 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.74 | 6.74 | 183.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.11 | 5.11 | 7770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 8.29 | nM | 8.08 | Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor e... | 10052977 |
| Adenosine receptor A3 | Ki | = | 183.0 | nM | 6.74 | Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stab... | 10052977 |
| Adenosine receptor A1 | Ki | = | 7770.0 | nM | 5.11 | Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor i... | 10052977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052977 | 10.1021/jm980550w | Adenosine receptor A3 | 3 |
| 10052977 | 10.1021/jm980550w | Unchecked | 3 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A3 | 2 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A1 | 1 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A2a | 1 |
| 9703464 | 10.1021/jm980093j | Unchecked | 1 |
| 10052977 | 10.1021/jm980550w | Adenosine receptor A1 | 1 |
| 10052977 | 10.1021/jm980550w | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine