| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003717 | 2 |
|
411.587 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H11ClIN5O3/c11-1-3-5(18)6(19)10(20-3)17-9-4(7(12)16-17)8(13)14-2-15-9/h2-3,5-6,10,18-19H,1H2,(H2,13,14,15)/t3-,5-,6-,10?/m1/s1 |
| InChI Key | BAEHESBBPXNPGW-RMXRYUSWSA-N |
| SMILES | Nc1ncnc2c1c(I)nn2C1O[C@H](CCl)[C@@H](O)[C@H]1O |
| Molecular Formula | C10H11ClIN5O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.129 | Computed by RDKit |
| Heavy Atom Count | 20 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 119.310 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | Ki | = | 300.0 | nM | Inhibition of human placental adenosine kinase | CHEMBL1126884 |
| Adenosine kinase | ED50 | > | 10.0 | uM | Inhibition of adenosine kinase-induced MMPR (6-methylmercaptopurine riboside) toxicity in human CEM lymphoblasts | CHEMBL1126884 |
| CCRF-CEM | ID50 | = | 4.0 | uM | Inhibition of human CEM lymphoblast proliferation | CHEMBL1126884 |
| Adenosine kinase | Ratio | < | 0.4 | Selectivity for adenosine kinase, Ratio of non-specific cellular (ID50) and specific MMPR-related (ED50) toxicity | CHEMBL1126884 | |