Compound Detail
CHEMBL305322
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Basic Information
| ChEMBL ID | CHEMBL305322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGVXOHBJCGPTQH-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.47
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.5 | 7.5 | 32.0 | 3 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.09 | 7.09 | 82.0 | 3 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.64 | 5.635 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical... | 11262085 |
| Adenosine receptor A1 | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane | 11454470 |
| Adenosine receptor A1 | Ki | = | 32.0 | nM | 7.5 | Binding affinity to rat adenosine A1 receptor | 20188574 |
| Adenosine receptor A3 | Ki | = | 82.0 | nM | 7.09 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... | 11262085 |
| Adenosine receptor A3 | Ki | = | 82.0 | nM | 7.09 | Displacement of [125I]-AB MECA from human Adenosine A3 receptor expressed in HEK... | 11454470 |
| Adenosine receptor A3 | Ki | = | 82.0 | nM | 7.09 | Binding affinity to human adenosine A3 receptor | 20188574 |
| Adenosine receptor A2a | Ki | = | 2300.0 | nM | 5.64 | Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A recept... | 11262085 |
| Adenosine receptor A2a | Ki | = | 2340.0 | nM | 5.63 | Binding affinity to rat adenosine A2A receptor | 20188574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A1 | 1 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A2a | 1 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A3 | 1 |
| 11454470 | 10.1016/s0960-894x(01)00356-0 | Adenosine receptor A1 | 1 |
| 11454470 | 10.1016/s0960-894x(01)00356-0 | Adenosine receptor A3 | 1 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A3 | 1 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A2a | 1 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine