| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.002291 | 2 |
|
365.394 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H23N7O4/c1-7(2)3-4-18-21-15-19-12(16)9-13(20-15)22(6-17-9)14-11(25)10(24)8(5-23)26-14/h4,6-8,10-11,14,23-25H,3,5H2,1-2H3,(H3,16,19,20,21)/b18-4+/t8-,10-,11-,14-/m1/s1 |
| InChI Key | XXRIESUTDBVRGJ-IDVJSUKHSA-N |
| SMILES | CC(C)C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C15H23N7O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.536 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 163.930 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | EC50 | = | 20892.96 | nM | In vitro prolonging of the stimulus-QRS interval in guinea pig heart. | CHEMBL1126185 |
| Adenosine A2 receptor | EC50 | = | 0.4677 | nM | In vitro effect on coronary vasodilation in guinea pig heart. | CHEMBL1126185 |
| Adenosine receptors; A1 & A2 | Ratio | = | 50000.0 | Selectivity ratio for A1 and A2 receptors. | CHEMBL1126185 | |
| Adenosine A1 receptor | Displacement | = | 18.9 | % | Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane at 10e-5 M | CHEMBL1135807 |
| Adenosine A2a receptor | Ki | = | 20.0 | nM | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-241385 displacement. | CHEMBL1135807 |
| Adenosine A3 receptor | Ki | = | 38.3 | nM | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement. | CHEMBL1135807 |
| Adenosine A2a receptor | Emax | = | 92.0 | % | Maximum level of G-protein activation (Emax) compared to CGS 21680 through Adenosine A2A receptor expressed in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A2a receptor | EC50 | = | 1100.0 | nM | G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A3 receptor | Emax | = | 24.0 | % | Percent inhibition of forskolin induced (10 uM) cAMP production compared to C1-IB-MECA through Adenosine A3 receptor expressed in CHO cells at 3 uM | CHEMBL1135807 |