| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000084 | 8 |
|
395.850 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H18ClN5O2/c1-22-19-15-20(25-14(24-19)7-6-10-4-2-3-5-13(10)21)26(9-23-15)16-11-8-12(11)17(27)18(16)28/h2-5,9,11-12,16-18,27-28H,8H2,1H3,(H,22,24,25)/t11-,12+,16+,17+,18-/m0/s1 |
| InChI Key | BMBOCACXLYBILE-RBGFHWGBSA-N |
| SMILES | CNc1nc(C#Cc2ccccc2Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21 |
| Molecular Formula | C20H18ClN5O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.834 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 96.090 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Inhibition | = | 35.0 | % | 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 | = | 37.0 | % | 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 | = | 3.2 | 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 | = | 2.9 | % | 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 |
| Adenosine receptors; A1 & A3 | Selectivity ratio | >= | 1000.0 | Selectivity ratio of inhibition of human adenosine A1 receptor to Ki for human adenosine A3 receptor | CHEMBL2086387 | |
| Unchecked | Selectivity ratio | >= | 1000.0 | Selectivity ratio of inhibition of human adenosine A2A receptor to Ki for human adenosine A3 receptor | CHEMBL2086387 | |
| Adenosine A2b receptor | Efficacy | = | 49.0 | % | Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of 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 |