Compound Detail
CHEMBL604836
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Cc1cccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)c1
Basic Information
| ChEMBL ID | CHEMBL604836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJKXWQWDRJJFSJ-QAYVNIIMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
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 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 4.89 | 4.89 | 12882.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 1.585 | nM | 8.8 | Concentration required for coronary arteries vasodilation at the Adenosine A2 re... | 2016708 |
| Adenosine receptor A1 | EC50 | = | 12882.5 | nM | 4.89 | Effective concentration required for prolongation of the stimulus-QRS interval b... | 2016708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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