| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000309 | 8 |
|
527.754 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H19ClIN7O2/c1-22-16(28)12-6-11(21)17(29-12)27-8-24-13-14(25-18(19)26-15(13)27)23-7-9-3-2-4-10(20)5-9/h2-5,8,11-12,17H,6-7,21H2,1H3,(H,22,28)(H,23,25,26)/t11-,12-,17+/m0/s1 |
| InChI Key | BJVZKVDNIYWWSB-NVGCLXPQSA-N |
| SMILES | CNC(=O)[C@@H]1C[C@H](N)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1 |
| Molecular Formula | C18H19ClIN7O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.057 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 119.980 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 6690.0 | nM | Binding affinity against adenosine A1 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A2a receptor | Inhibition | = | 2.0 | % | Binding affinity against Adenosine A2A receptor from rat brain | CHEMBL1128362 |
| Adenosine A3 receptor | Ki | = | 3400.0 | nM | Binding affinity against adenosine A3 receptor from rat brain. | CHEMBL1128362 |
| Adenosine receptors; A1 & A3 | Ratio | = | 2.0 | Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. | CHEMBL1128362 | |
| Adenosine receptor A2a and A3 | Ratio | > | 50.0 | Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. | CHEMBL1128362 | |
| Adenosine A3 receptor | Ki | = | 4.6 | nM | Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells | CHEMBL1134644 |
| Adenosine A3 receptor | Ki | = | 2.3 | nM | Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells | CHEMBL1134644 |
| Adenosine A3 receptor | Ki | = | 3.4 | nM | Binding affinity at rat adenosine A3 receptor in CHO cells | CHEMBL1134644 |
| Adenosine A1 receptor | Ki | = | 6.69 | nM | Binding affinity at rat brain Adenosine A1 receptor | CHEMBL1134644 |
| Adenosine A2a receptor | Ki | > | 10.0 | nM | Binding affinity at rat brain Adenosine A2A receptor in CHO cells | CHEMBL1134644 |