Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004470 0
Target name Tax id
DNA-directed RNA polymerase 9606.0
mitochondrial 9606.0
DNA polymerase alpha subunit 9606.0
Hepatitis C virus NS5B RNA-dependent RNA polymerase 9606.0
DNA polymerase gamma subunit 1 9606.0
DNA polymerase beta 9606.0
516.613
Chemical Representations
InChI InChI=1S/C10H16ClN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
InChI Key CQGVBTRRZXYUGC-VPCXQMTMSA-N
SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
Molecular Formula C10H16ClN2O14P3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.864 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 11 Computed by RDKit
Hydrogen Bond Donor Count 6 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 244.140 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked Ratio IC50 = 6.1 Selectivity ratio of IC50 for HCV genotype 1b NS5B RNA dependent RNA polymerase S282T mutant to IC50 for wild-type HCV genotype 1b NS5B RNA dependent RNA polymerase CHEMBL4043192
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 944.0 nM Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase S282T mutant CHEMBL4043192
Unchecked IC50 = 154.0 nM Inhibition of wild-type HCV genotype 1b NS5B RNA dependent RNA polymerase CHEMBL4043192
Unchecked IC50 = 140.0 nM Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase assessed as reduction in [33P]-labeled nucleotide incorporation in to RNA template after 2 hrs by liquid scintillation counting method CHEMBL4043192
Unchecked IC50 = 250.0 nM Inhibition of HCV genotype 2a NS5B RNA dependent RNA polymerase assessed as reduction in [33P]-labeled nucleotide incorporation in to RNA template after 2 hrs by liquid scintillation counting method CHEMBL4043192
Unchecked IC50 = 160.0 nM Inhibition of HCV genotype 3a NS5B RNA dependent RNA polymerase assessed as reduction in [33P]-labeled nucleotide incorporation in to RNA template after 2 hrs by liquid scintillation counting method CHEMBL4043192
Unchecked IC50 = 150.0 nM Inhibition of HCV genotype 4a NS5B RNA dependent RNA polymerase assessed as reduction in [33P]-labeled nucleotide incorporation in to RNA template after 2 hrs by liquid scintillation counting method CHEMBL4043192
Unchecked IC50 = 230.0 nM Inhibition of HCV genotype 5a NS5B RNA dependent RNA polymerase assessed as reduction in [33P]-labeled nucleotide incorporation in to RNA template after 2 hrs by liquid scintillation counting method CHEMBL4043192
Unchecked IC50 = 100.0 nM Inhibition of HCV genotype 6a NS5B RNA dependent RNA polymerase assessed as reduction in [33P]-labeled nucleotide incorporation in to RNA template after 2 hrs by liquid scintillation counting method CHEMBL4043192
DNA polymerase alpha subunit IC50 > 500000.0 nM Inhibition of human DNA polymerase alpha CHEMBL4043192
DNA polymerase beta IC50 > 500000.0 nM Inhibition of human DNA polymerase beta CHEMBL4043192
Unchecked IC50 = 95000.0 nM Inhibition of human DNA polymerase gamma CHEMBL4043192
Unchecked IC50 > 500000.0 nM Inhibition of human RNA polymerase 2 CHEMBL4043192
DNA-directed RNA polymerase, mitochondrial IC50 > 500000.0 nM Inhibition of human mitochondrial RNA polymerase CHEMBL4043192
ADMET T1/2 > 18.0 hr Half life in human hepatocytes CHEMBL4043192
DNA polymerase alpha subunit Inhibition = 34.5 % Inhibition of human DNA polymerase-alpha assessed as reduction in [3H]dTTP incorporation in to activated calf thymus DNA substrate at 100 uM by scintillation counting method relative to control CHEMBL4393666
DNA polymerase beta Inhibition = 22.6 % Inhibition of human DNA polymerase-beta assessed as reduction in [3H]dTTP incorporation in to activated calf thymus DNA substrate at 100 uM by scintillation counting method relative to control CHEMBL4393666
DNA polymerase gamma subunit 1 Inhibition = 9.5 % Inhibition of human DNA polymerase-gamma assessed as reduction in [3H]dTTP incorporation in to activated calf thymus DNA substrate at 100 uM by scintillation counting method relative to control CHEMBL4393666
Unchecked IC50 > 100000.0 nM Inhibition of RNA polymerase 2 in human HeLa cell nuclear extract assessed as reduction in RNA transcription by PAGE analysis CHEMBL4393666
DNA-directed RNA polymerase, mitochondrial Inhibition % Inhibition of human mitochondrial DNA-dependent RNA polymerase activity at 100 uM using 33P-RNA/DNA primer/template by phosphor-imaging analysis CHEMBL4393666