Compound Detail
CHEMBL53737
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Basic Information
| ChEMBL ID | CHEMBL53737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQNGKZXCIMDJDW-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
1.58
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.82 | 8.1 | 1.5 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.15 | 6.15 | 706.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1.5 | nM | 8.82 | Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat ... | - |
| Adenosine receptor A1 | Ki | = | 41.69 | nM | 7.38 | Evaluated for binding affinity against Adenosine A1 receptor | 1542091 |
| Adenosine receptor A1 | Ki | = | 42.0 | nM | 7.38 | Antagonist activity against adenosine A1 receptor in human platelets | 1694546 |
| Adenosine A2 receptor | Ki | = | 240.0 | nM | 6.62 | Antagonistic activity against adenosine A2 receptor in rat adipocytes | 1694546 |
| Adenosine receptor A2a | Ki | = | 706.0 | nM | 6.15 | Displacement of [3H]-CGS- from Adenosine A2a receptor of rat striatal homogenate | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1542091 | 10.1021/jm00082a003 | Adenosine receptor A1 | 1 |
| - | 10.1016/S0960-894X(01)80279-1 | Adenosine receptor A1 | 1 |
| - | 10.1016/S0960-894X(01)80279-1 | Adenosine receptor A2a | 1 |
| - | 10.1016/S0960-894X(01)80279-1 | Adenosine receptors; A1 & A2a | 1 |
| 1694546 | 10.1021/jm00169a012 | Adenosine receptor A1 | 1 |
| 1694546 | 10.1021/jm00169a012 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine