Compound Detail
CHEMBL2113592
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CC(C)C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL2113592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXRIESUTDBVRGJ-IDVJSUKHSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
-0.54
ALogP
11
HBA
5
HBD
163.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.33
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 9.33 | 9.33 | 0.5 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.42 | 7.42 | 38.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 4.68 | 4.68 | 20893.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 0.4677 | nM | 9.33 | In vitro effect on coronary vasodilation in guinea pig heart. | 1469687 |
| Adenosine receptor A2a | Ki | = | 20.0 | nM | 7.7 | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-24... | 11784146 |
| Adenosine receptor A3 | Ki | = | 38.3 | nM | 7.42 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 11784146 |
| Adenosine receptor A2a | EC50 | = | 1100.0 | nM | 5.96 | G-protein activation in human Adenosine A2A receptor expressed in CHO cells usin... | 11784146 |
| Adenosine receptor A1 | EC50 | = | 20892.96 | nM | 4.68 | In vitro prolonging of the stimulus-QRS interval in guinea pig heart. | 1469687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784146 | 10.1021/jm010952v | Adenosine receptor A2a | 3 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A3 | 2 |
| 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 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine