| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000014 | 2 |
|
393.425 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-4-3-8-2-1-5-27-8)21(7-18-10)15-12(24)11(23)9(6-22)26-15/h1-2,5,7,9,11-12,15,22-24H,3-4,6H2,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1 |
| InChI Key | BVOKQKZIUWGDTK-SDBHATRESA-N |
| SMILES | Nc1nc(OCCc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C16H19N5O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.297 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 148.770 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 174.0 | nM | Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells | CHEMBL1144471 |
| Adenosine A2a receptor | Ki | = | 10.9 | nM | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells | CHEMBL1144471 |
| Adenosine A3 receptor | Ki | = | 93.3 | nM | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells | CHEMBL1144471 |
| Adenosine A2b receptor | EC50 | = | 1780.0 | nM | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production | CHEMBL1144471 |
| Adenosine A3 receptor | Efficacy | = | 80.0 | % | Maximum efficacy at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of cAMP production at 10 uM relative to NECA | CHEMBL1144471 |
| Adenosine A2b receptor | logEC50 | = | -3.25 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase | CHEMBL1145544 | |
| Adenosine A2b receptor | Activity | = | -1.104 | Agonist activity human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase relative to NECA | CHEMBL1145544 | |