| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.001352 | 2 |
|
393.513 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H27N5O3S/c1-2-7-27-8-12-14(24)15(25)18(26-12)23-10-21-13-16(19-9-20-17(13)23)22-11-5-3-4-6-11/h9-12,14-15,18,24-25H,2-8H2,1H3,(H,19,20,22)/t12-,14-,15-,18-/m1/s1 |
| InChI Key | RFZQGZYRGBXMEO-SCFUHWHPSA-N |
| SMILES | CCCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C18H27N5O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | 1.943 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 105.320 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 76.0 | nM | Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP | CHEMBL1131197 |
| Adenosine A1 receptor | Ki | = | 222.0 | nM | Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP. | CHEMBL1131197 |
| Adenosine A2a receptor | Ki | = | 18800.0 | nM | Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes | CHEMBL1131197 |
| Adenosine A1 receptor | EC50 | = | 384.0 | nM | Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes | CHEMBL1131197 |
| Adenosine A1 receptor | Activity | = | 84.1 | % | Intrinsic activity for maximum stimulation of [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes | CHEMBL1131197 |
| Adenosine A1 receptor | Ki | = | 76.0 | nM | Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor | CHEMBL1132635 |
| Adenosine A2a receptor | Ki | = | 18780.0 | nM | Displacement of [3H]-CGS- 21980 from Adenosine A2A receptor of rat striatal membranes | CHEMBL1132635 |
| Adenosine A3 receptor | Ki | = | 193.0 | nM | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement. | CHEMBL1132635 |
| Adenosine receptors; A1 & A3 | Ratio | = | 0.39 | Ratio of displacement of A1 receptor to A3 receptor | CHEMBL1132635 | |