| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000029 | 7 |
|
216.208 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C8H8N8/c1-15-7-5(6(9)10-4-11-7)14-8(15)16-12-2-3-13-16/h2-4H,1H3,(H2,9,10,11) |
| InChI Key | ZTJZVOMEMRNYKF-UHFFFAOYSA-N |
| SMILES | Cn1c(-n2nccn2)nc2c(N)ncnc21 |
| Molecular Formula | C8H8N8 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -0.474 | Computed by RDKit |
| Heavy Atom Count | 16 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| Topological Polar Surface Area | 100.330 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A2a receptor | Ki | = | 46.3 | nM | Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680 | CHEMBL1140374 |
| Adenosine A2b receptor | Ki | nM | Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX; nt=not tested | CHEMBL1140374 | ||
| Adenosine A1 receptor | Ki | = | 0.4 | nM | Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX | CHEMBL1140374 |
| Adenosine receptors; A1 & A2a | Selectivity | = | 0.01 | Selective binding affinity towards human Adenosine A1 receptor expressed in CHO cells using [3H]DPCPX compared to human Adenosine A2a receptor expressed in HEK293 cells using [3H]-CGS-21,680 | CHEMBL1140374 | |