Compound Detail
CHEMBL611917
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CC1(C)C2CC=C(/C=N/Nc3nc(N)c4ncn(C5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C1C2
Basic Information
| ChEMBL ID | CHEMBL611917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAOUTOTVCRWICO-JSJNMYJVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
0.41
ALogP
11
HBA
5
HBD
163.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 8.13 | 8.13 | 7.4 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 4.59 | 4.59 | 25704.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 7.413 | nM | 8.13 | In vitro effect on coronary vasodilation in guinea pig heart. | 1469687 |
| Adenosine receptor A1 | EC50 | = | 25703.96 | nM | 4.59 | In vitro prolonging of the stimulus-QRS interval in guinea pig heart. | 1469687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1469687 | 10.1021/jm00102a007 | Adenosine receptor A1 | 1 |
| 1469687 | 10.1021/jm00102a007 | Adenosine A2 receptor | 1 |
| 1469687 | 10.1021/jm00102a007 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine