Compound Detail
CHEMBL72862
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Basic Information
| ChEMBL ID | CHEMBL72862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMQQPRDUZIXHBJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
4.66
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.44 | 6.44 | 364.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.22 | 6.22 | 603.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.48 | 5.48 | 3310.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 4.74 | 4.74 | 18200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 364.0 | nM | 6.44 | Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I... | 8691424 |
| Adenosine receptor A1 | Ki | = | 603.0 | nM | 6.22 | Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA disp... | 8691424 |
| Adenosine A2 receptor | Ki | = | 3310.0 | nM | 5.48 | Binding affinity at Adenosine A2 receptor in rat striatal membranes by [3H]-CGS-... | 8691424 |
| Adenosine receptor A3 | Ki | = | 18200.0 | nM | 4.74 | Binding affinity for [125I]AB-MECA against rat Adenosine A3 receptor | 8691424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691424 | 10.1021/jm950923i | Adenosine receptor A3 | 2 |
| 8691424 | 10.1021/jm950923i | Adenylate cyclase type 2 | 2 |
| 8691424 | 10.1021/jm950923i | Adenosine receptor A1 | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine A2 receptor | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine receptors; A1 & A3 | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A1 | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A2a | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine