| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.001943 | 2 |
|
454.443 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C21H22N6O6/c1-22-20(30)17-15(28)16(29)21(33-17)27-10-23-14-18(26-32-3)24-13(25-19(14)27)9-6-11-4-7-12(31-2)8-5-11/h4-5,7-8,10,15-17,21,28-29H,1-3H3,(H,22,30)(H,24,25,26)/t15-,16+,17-,21+/m0/s1 |
| InChI Key | XYTDRWRAFKROSX-GRXQJBFDSA-N |
| SMILES | CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C21H22N6O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.427 | Computed by RDKit |
| Heavy Atom Count | 33 | 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 | 5 | Computed by RDKit |
| Topological Polar Surface Area | 152.880 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 53800.0 | nM | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells | CHEMBL1154633 |
| Adenosine A2a receptor | Ki | = | 10400.0 | nM | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells | CHEMBL1154633 |
| Adenosine A3 receptor | Ki | = | 2.5 | nM | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells | CHEMBL1154633 |
| Adenosine receptors; A1 & A3 | Ratio Ki | = | 21500.0 | Selectivity ratio of Ki for human recombinant adenosine A1 receptor to Ki for human recombinant adenosine A3 receptor | CHEMBL1154633 | |
| Unchecked | Ratio Ki | = | 4200.0 | Selectivity ratio of Ki for human recombinant adenosine A2A receptor to Ki for human recombinant adenosine A3 receptor | CHEMBL1154633 | |
| Adenosine A3 receptor | EC50 | = | 112.0 | nM | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method | CHEMBL1154633 |
| Adenosine A3 receptor | Activity | = | 100.0 | % | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method relative to Cl-IBMECA | CHEMBL1154633 |
| Adenosine A3 receptor | Activity | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method in presence of increasing saponin concentration | CHEMBL1154633 | |||