| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002780 | 8 |
|
567.050 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C27H31ClN8O4/c1-30-26(40)27-12-17(27)21(22(38)23(27)39)36-14-33-20-24(32-13-15-5-4-6-16(28)11-15)34-18(35-25(20)36)7-2-3-8-19(37)31-10-9-29/h4-6,11,14,17,21-23,38-39H,3,8-10,12-13,29H2,1H3,(H,30,40)(H,31,37)(H,32,34,35)/t17-,21-,22+,23+,27-/m1/s1 |
| InChI Key | HCVSTBTWZKEPQM-DXTWCIHJSA-N |
| SMILES | CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCN)nc31)[C@H](O)[C@@H]2O |
| Molecular Formula | C27H31ClN8O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.327 | Computed by RDKit |
| Heavy Atom Count | 40 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| Topological Polar Surface Area | 180.310 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A3 receptor | Efficacy | = | 96.9 | % | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM treated 45 mins before forskolin challenge measured after 15 mins by radioimmunoassay relative to NECA | CHEMBL1154768 |
| Adenosine A1 receptor | Ki | = | 2320.0 | nM | Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting | CHEMBL1154768 |
| Adenosine A2a receptor | Ki | = | 550.0 | nM | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting | CHEMBL1154768 |
| Adenosine A3 receptor | Ki | = | 2.5 | nM | Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting | CHEMBL1154768 |
| Unchecked | Ratio Ki | = | 160.0 | Selectivity ratio of Ki for human recombinant adenosine A2A receptor to Ki for human recombinant adenosine A3 receptor | CHEMBL1154768 | |