| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000017 | 8 |
|
452.902 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/m1/s1 |
| InChI Key | WLZZTJPUYMSHHU-QKWCYAJMSA-N |
| SMILES | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)cc4)nc31)[C@H](O)[C@@H]2O |
| Molecular Formula | C22H21ClN6O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.950 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 125.190 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Inhibition | = | 14.0 | % | Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2062514 |
| Adenosine A2a receptor | Inhibition | = | 30.0 | % | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2062514 |
| Adenosine A3 receptor | Ki | = | 1.22 | nM | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting | CHEMBL2062514 |
| Adenosine A3 receptor | Efficacy | = | 97.4 | % | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM incubated for 30 mins prior to forskolin-stimulation measured after 15 mins by enzyme immunoassay relative to NECA | CHEMBL2062514 |
| Adenosine A1 receptor | Inhibition | = | 13.0 | % | Displacement of [3H]R-PIA from human recombinant A1 adenosine receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL3407461 |
| Adenosine A2a receptor | Inhibition | = | 30.0 | % | Displacement of [3H]CGS21680 from human recombinant A2A adenosine receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL3407461 |
| Adenosine A3 receptor | Ki | = | 1.22 | nM | Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting | CHEMBL3407461 |
| Mus musculus | TIME | = | 0.5 | hr | Antinociceptive activity in chronic constriction injury neutropathic pain CD-1 mouse model assessed as time for peak protection at 3 umol/kg, po | CHEMBL3407461 |
| Mus musculus | Emax | = | 40.4 | % | Antinociceptive activity in chronic constriction injury neutropathic pain CD-1 mouse model assessed as maximum protection on ipsilateral hind paw at 3 umol/kg, po after 30 mins to 5 hrs post dose relative to control | CHEMBL3407461 |
| Mus musculus | Activity | = | 4.6 | % | Antinociceptive activity in chronic constriction injury neutropathic pain CD-1 mouse model at 3 umol/kg, po after 3 hrs post dose relative to control | CHEMBL3407461 |