| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000061 | 8 |
|
344.784 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H13ClN6O3S/c1-14-9(21)6-4(19)5(20)10(22-6)18-2-15-3-7(13)16-11(12)17-8(3)18/h2,4-6,10,19-20H,1H3,(H,14,21)(H2,13,16,17)/t4-,5+,6-,10+/m0/s1 |
| InChI Key | JPMMQQWPKSNQLI-LKCKTBJASA-N |
| SMILES | CNC(=O)[C@H]1S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C11H13ClN6O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.856 | Computed by RDKit |
| Heavy Atom Count | 22 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 139.180 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A3 receptor | IC50 | = | 1.0 | nM | Inhibitory concentration against human Adenosine A3 receptor mediated inhibition of cyclic AMP in transfected CHO cells | CHEMBL1145992 |
| Adenosine A1 receptor | Ki | = | 89.2 | nM | Binding affinity for human Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine | CHEMBL1145992 |
| Adenosine A1 receptor | Ki | = | 294.0 | nM | Binding affinity for rat Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine | CHEMBL1145992 |
| Adenosine A2a receptor | Ki | = | 158.0 | nM | Binding affinity for human adenosine A2A receptor in CHO cells using [3H]CGS-21680 | CHEMBL1145992 |
| Adenosine A2a receptor | Displacement | < | 10.0 | % | Percent displacement of [3H]-CGS-21,680 from rat adenosine A2A receptor expressed in CHO cells at 1 uM | CHEMBL1145992 |
| Adenosine A3 receptor | Ki | = | 0.4 | nM | Binding affinity for human Adenosine A3 receptor in CHO cells using [125I]-iodo-AB-MECA | CHEMBL1145992 |
| Adenosine A1 receptor | Ki | = | 89.2 | nM | Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells | CHEMBL1148606 |
| Adenosine A2a receptor | Ki | = | 158.0 | nM | Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells | CHEMBL1148606 |
| Adenosine A3 receptor | Ki | = | 0.4 | nM | Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells | CHEMBL1148606 |
| Adenosine A3 receptor | Activity | = | 100.0 | % | Maximal agonistic effect at human adenosine A3 receptor in CHO cells at 10 uM by inhibition of forskolin-stimulated cAMP production | CHEMBL1148606 |