| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000579 | 2 |
|
421.841 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H20ClN5O5/c1-28-12-3-2-11(19)4-10(12)5-20-15-13-16(22-8-21-15)24(9-23-13)17-14(26)18(27,6-25)7-29-17/h2-4,8-9,14,17,25-27H,5-7H2,1H3,(H,20,21,22)/t14-,17+,18-/m0/s1 |
| InChI Key | TYIIHTIQHWAIAM-QGTPRVQTSA-N |
| SMILES | COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1OC[C@@](O)(CO)[C@H]1O |
| Molecular Formula | C18H20ClN5O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.714 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 134.780 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Inhibition | = | 13.0 | % | Displacement of [3H]N6-[(R)-1-methyl-2-phenylethyl]adenosine from human recombinant A1AR expressed in CHO cells at 10 uM | CHEMBL3351911 |
| Adenosine A2a receptor | Inhibition | = | 14.0 | % | Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-50-N-ethylcarboxamidoadenosine from human recombinant A2AR expressed in HEK293 cells at 10 uM | CHEMBL3351911 |
| Adenosine A3 receptor | Ki | = | 3070.0 | nM | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells | CHEMBL3351911 |
| Adenosine A3 receptor | IC50 | = | 1560.0 | nM | Agonist activity at human recombinant A3AR expressed in CHO cells assessed as inhibition of forskolin-induced stimulation of cAMP production | CHEMBL3351911 |
| Adenosine A3 receptor | Emax | = | 50.9 | % | Agonist activity at human recombinant A3AR expressed in CHO cells assessed as inhibition of forskolin-induced stimulation of cAMP production | CHEMBL3351911 |