| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000009 | 8 |
|
509.998 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C25H28ClN7O3/c26-15-5-3-4-14(10-15)12-29-24-20-25(32-18(31-24)6-1-2-7-19(34)28-9-8-27)33(13-30-20)21-16-11-17(16)22(35)23(21)36/h3-5,10,13,16-17,21-23,35-36H,2,7-9,11-12,27H2,(H,28,34)(H,29,31,32)/t16-,17+,21+,22+,23-/m0/s1 |
| InChI Key | YYCYMPDHACASSW-ZVGWPWKESA-N |
| SMILES | NCCNC(=O)CCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1 |
| Molecular Formula | C25H28ClN7O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.211 | Computed by RDKit |
| Heavy Atom Count | 36 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 151.210 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Inhibition | = | 15.0 | % | Inhibition of [3H]NECA binding to human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL1154768 |
| Adenosine A2a receptor | Inhibition | = | 35.0 | % | Inhibition of [3H]CGS21680 binding to human adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL1154768 |
| Adenosine A3 receptor | Ki | = | 404.0 | nM | Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting | CHEMBL1154768 |
| Adenosine A3 receptor | Efficacy | = | 0.9 | % | 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 receptors; A1 & A3 | FC | > | 20.0 | Selectivity for human recombinant adenosine A3 receptor over human recombinant adenosine A1 receptor | CHEMBL1154768 | |
| Unchecked | FC | > | 20.0 | Selectivity for human recombinant adenosine A3 receptor over human recombinant adenosine A2A receptor | CHEMBL1154768 | |
| Adenosine A1 receptor | Inhibition | = | 15.0 | % | Displacement of [3H]PIA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2086387 |
| Adenosine A2a receptor | Inhibition | = | 35.0 | % | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2086387 |
| Adenosine A3 receptor | Ki | = | 404.0 | nM | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting | CHEMBL2086387 |
| Adenosine A3 receptor | Efficacy | = | 0.9 | % | Activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM incubated for 45 mins prior to forskolin-stimulation measured after 15 mins by enzyme immunoassay relative to 10 uM NECA | CHEMBL2086387 |