| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000036 | 7 |
|
230.235 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C9H10N8/c1-5-13-7(10)6-8(14-5)16(2)9(15-6)17-11-3-4-12-17/h3-4H,1-2H3,(H2,10,13,14) |
| InChI Key | JENOQIGJNSNDRT-UHFFFAOYSA-N |
| SMILES | Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1 |
| Molecular Formula | C9H10N8 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -0.165 | Computed by RDKit |
| Heavy Atom Count | 17 | 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 | = | 70.4 | 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 | = | 10.4 | nM | Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX | CHEMBL1140374 |
| Adenosine receptors; A1 & A2a | Selectivity | = | 0.15 | 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 | |