| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000214 | 2 |
|
521.209 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H18N5O13P3/c1-11(18)7(17)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,10-,11-/m1/s1 |
| InChI Key | WSLFELNQZRKOJA-YRKGHMEHSA-N |
| SMILES | C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21 |
| Molecular Formula | C11H18N5O13P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.239 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 14 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 279.130 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | Ki | = | 1500.0 | nM | Inhibition of HCV NS5B RNA polymerase assessed as incorporation of 32P-UMP into RNA | CHEMBL1142170 |
| Unchecked | Ki | = | 21800.0 | nM | Inhibition of HCV NS5B RNA polymerase S282T mutant assessed as incorporation of 32P-UMP into RNA | CHEMBL1142170 |
| Unchecked | Ki/Km | = | 0.56 | Ratio of Ki to Km for HCV NS5B RNA polymerase | CHEMBL1142170 | |
| Hepatitis C virus NS5B RNA-dependent RNA polymerase | Ki/Km | = | 84.0 | Ratio of Ki to Km for HCV NS5B RNA polymerase S282T mutant | CHEMBL1142170 | |
| Unchecked | Ratio | = | 150.0 | Ratio of Ki/Km of HCV NS5B RNA polymerase S282T mutant to Ki/Km of HCV NS5B RNA polymerase | CHEMBL1142170 | |
| Unchecked | Km | = | 2700.0 | nM | Inhibition of HCV NS5B RNA polymerase assessed as incorporation of 32P-UMP into RNA | CHEMBL1142170 |
| Unchecked | Km | = | 260.0 | nM | Inhibition of HCV NS5B RNA polymerase S282T mutant assessed as incorporation of 32P-UMP into RNA | CHEMBL1142170 |
| Unchecked | IC50 | = | 4200.0 | nM | Inhibition of HCV NS5B polymerase assessed as blocking of full length RNA product formation by single-nucleotide incorporation assay | CHEMBL1155141 |
| Hepatitis C virus NS5B RNA-dependent RNA polymerase | IC50 | > | 100000.0 | nM | Inhibition of HCV NS5B polymerase S282T mutant assessed as blocking of full length RNA product formation by single-nucleotide incorporation assay | CHEMBL1155141 |
| Unchecked | Ratio IC50 | > | 24.0 | Ratio of IC50 for HCV NS5B polymerase S282T mutant to IC50 for HCV NS5B polymerase by single-nucleotide incorporation assay | CHEMBL1155141 | |
| NS5 | IC50 | = | 5260.0 | nM | Inhibition of Zika virus RNA-dependent RNA polymerase activity | CHEMBL5150000 |