Compound Detail
CHEMBL72669
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Basic Information
| ChEMBL ID | CHEMBL72669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZULZOAWPMZGRT-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
355.8
MW (Da)
4.30
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.26
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.26 | 7.905 | 5.5 | 2 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.15 | 5.915 | 710.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 5.5 | nM | 8.26 | Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprag... | 2374150 |
| Adenosine receptor A1 | Ki | = | 5.5 | nM | 8.26 | Binding affinity towards adenosine A1 receptor in rat cortical membranes using N... | 1501234 |
| Adenosine receptor A1 | Ki | = | 28.0 | nM | 7.55 | Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... | 1738138 |
| Adenosine receptor A1 | Ki | = | 36.0 | nM | 7.44 | Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... | 1501234 |
| Adenosine A2 receptor | Ki | = | 710.0 | nM | 6.15 | Binding affinity against adenosine A2 receptor in rat striatal membranes using N... | 1501234 |
| Adenosine A2 receptor | IC50 | = | 2100.0 | nM | 5.68 | Evaluated for the binding affinity towards the Adenosine A2 receptor in corpora ... | 2374150 |
| Adenosine A2 receptor | Ki | = | 2100.0 | nM | 5.68 | Binding affinity towards adenosine A2 receptor in rat striatal membranes using N... | 1501234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1501234 | 10.1021/jm00094a022 | Rattus norvegicus | 19 |
| 1501234 | 10.1021/jm00094a022 | Adenosine receptor A1 | 2 |
| 1501234 | 10.1021/jm00094a022 | Adenosine A2 receptor | 2 |
| 1501234 | 10.1021/jm00094a022 | Adenosine receptors; A1 & A2 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptor A1 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine A2 receptor | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptors; A1 & A2 | 1 |
| 2374150 | 10.1021/jm00170a031 | Rattus norvegicus | 1 |
| 2374150 | 10.1021/jm00170a031 | Adenosine receptor A1 | 1 |
| 2374150 | 10.1021/jm00170a031 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine