Compound Detail
CHEMBL611571
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Cc1ccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL611571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUVUQYFYWUDDPW-UKDPARRBSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
-0.23
ALogP
11
HBA
5
HBD
163.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.49
Ki 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | EC50 | 6.13 | 6.13 | 747.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.75 | 5.75 | 1770.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 3.236 | nM | 8.49 | Tested for adenosine A2 receptor agonistic activity by determining coronary vaso... | 1469688 |
| Adenosine receptor A2a | Ki | = | 29.0 | nM | 7.54 | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum | 7658444 |
| Adenosine receptor A2a | EC50 | = | 747.0 | nM | 6.13 | Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta | 7658444 |
| Adenosine receptor A1 | Ki | = | 1770.0 | nM | 5.75 | Displacement of [3H]CHA from Adenosine A1 receptor of rat brain | 7658444 |
| Adenosine receptor A1 | EC50 | = | 39810.72 | nM | 4.4 | Tested for adenosine A1 receptor agonistic activity by determining concentration... | 1469688 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658444 | 10.1021/jm00018a017 | Adenosine receptor A1 | 2 |
| 7658444 | 10.1021/jm00018a017 | Adenosine receptor A2a | 2 |
| 1469688 | 10.1021/jm00102a008 | Adenosine receptor A1 | 1 |
| 1469688 | 10.1021/jm00102a008 | Adenosine A2 receptor | 1 |
| 1469688 | 10.1021/jm00102a008 | Adenosine receptors; A1 & A2 | 1 |
| 7658444 | 10.1021/jm00018a017 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine