Compound Detail
CHEMBL605668
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Cc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL605668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRWUHMQKNPGXOP-QAYVNIIMSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
-0.05
ALogP
10
HBA
4
HBD
148.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.72
Ki 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 9.72 | 9.72 | 0.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 5.13 | 5.13 | 7413.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 0.1905 | nM | 9.72 | Concentration required for coronary arteries vasodilation at the Adenosine A2 re... | 2016708 |
| Adenosine receptor A1 | Ki | = | 48.0 | nM | 7.32 | Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... | 1738138 |
| Adenosine receptor A1 | EC50 | = | 7413.1 | nM | 5.13 | Effective concentration required for prolongation of the stimulus-QRS interval b... | 2016708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 2016708 | 10.1021/jm00108a015 | Adenosine receptor A1 | 1 |
| 2016708 | 10.1021/jm00108a015 | Adenosine A2 receptor | 1 |
| 2016708 | 10.1021/jm00108a015 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine