| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000042 | 2 |
|
363.849 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H22ClN5O2/c18-16-21-14(20-9-3-1-2-4-9)13-15(22-16)23(8-19-13)11-5-12(25)17(7-24)6-10(11)17/h8-12,24-25H,1-7H2,(H,20,21,22)/t10-,11+,12+,17+/m1/s1 |
| InChI Key | JKXQVOVVTTUXHT-QLQJRFMMSA-N |
| SMILES | OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)C[C@@H]2O |
| Molecular Formula | C17H22ClN5O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.139 | Computed by RDKit |
| Heavy Atom Count | 25 | 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 | 4 | 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 | Ki | = | 3600.0 | nM | Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane | CHEMBL1134070 |
| Adenosine A2a receptor | Displacement | = | 45.0 | % | Displacement of [3H]-CGS- 21680 from A2A receptors (rA2A) in rat striatal membranes at 100 uM | CHEMBL1134070 |
| Adenosine A3 receptor | Ki | = | 1090.0 | nM | Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells | CHEMBL1134070 |
| Adenosine A1 receptor | EC50 | = | 2280.0 | nM | Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gamma-S, at human Adenosine A1 receptor | CHEMBL1134070 |
| Adenosine A1 receptor | Efficacy | = | 40.0 | % | Efficacy to stimulate binding of [35S]GTP-gamma-S, at human Adenosine A1 receptor | CHEMBL1134070 |