Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004422 0
Target name Tax id
DNA-directed RNA polymerase
mitochondrial
Pyrimidinergic receptor P2Y4
DNA polymerase alpha subunit
Pyrimidinergic receptor P2Y6
Hepatitis C virus NS5B RNA-dependent RNA polymerase
Purinergic receptor P2Y2
DNA polymerase gamma subunit 1
DNA polymerase beta
Nonstructural protein 5
498.167
Chemical Representations
InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
InChI Key JPNBLHSBLCCTEO-VPCXQMTMSA-N
SMILES C[C@@]1(O)[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 C10H17N2O15P3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP -2.111 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 12 Computed by RDKit
Hydrogen Bond Donor Count 7 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 264.370 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Purinergic receptor P2Y2 EC50 = 1450.0 nM Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay CHEMBL1150771
Pyrimidinergic receptor P2Y4 EC50 = 1260.0 nM Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay CHEMBL1150771
Pyrimidinergic receptor P2Y6 Activity Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation at 10 uM by scintillation proximity assay CHEMBL1150771
Unchecked Ratio IC50 = 102.0 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 = 8240.0 nM Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase S282T mutant CHEMBL4043192
Unchecked IC50 = 81.0 nM Inhibition of wild-type HCV genotype 1b NS5B RNA dependent RNA polymerase CHEMBL4043192
Nonstructural protein 5 IC50 = 5000.0 nM Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins CHEMBL4118212
DNA-directed RNA polymerase, mitochondrial Activity = 29.4 % Inhibition of human POLRMT using 5'-FAM labelled RNA primer/DNA template duplex assessed as single nucleotide incorporation rate at 500 uM after 5 mins by SDS-PAGE analysis relative to control CHEMBL4118212
DNA polymerase alpha subunit Inhibition = 22.4 % 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 = -0.008 % 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 = 14.6 % 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
DNA-directed RNA polymerase, mitochondrial Activity = 9.8 % Substrate activity at human POLRMT assessed as 5-radiolabled RNA/DNA incorporation levels at 100 uM after 2 hrs by PAGE analysis CHEMBL4411318
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 63.0 nM Inhibition of NS5B polymerase in HCV genotype 1b infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis CHEMBL4411318
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 25.0 nM Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis CHEMBL4411318
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 47.0 nM Inhibition of NS5B polymerase in HCV genotype 3a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis CHEMBL4411318
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 47.0 nM Inhibition of NS5B polymerase in HCV genotype 6a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis CHEMBL4411318
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 36000.0 nM Inhibition of NS5B polymerase S282T mutant in HCV genotype 1b infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis CHEMBL4411318
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 190.0 nM Inhibition of NS5B polymerase in HCV genotype 2a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis CHEMBL4411318
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 70.0 nM Inhibition of NS5B polymerase in HCV genotype 4a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis CHEMBL4411318
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 97.0 nM Inhibition of NS5B polymerase in HCV genotype 5a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis CHEMBL4411318
Unchecked Ratio IC50 = 0.75 Selectivity ratio of IC50 for HCV genotype 3a NS5B polymerase to IC50 for wild type HCV genotype 1b NS5B polymerase CHEMBL4411318
Unchecked Ratio IC50 = 1.1 Selectivity ratio of IC50 for HCV genotype 4a NS5B polymerase to IC50 for wild type HCV genotype 1b NS5B polymerase CHEMBL4411318
Unchecked Ratio IC50 = 1.5 Selectivity ratio of IC50 for HCV genotype 5a NS5B polymerase to IC50 for wild type HCV genotype 1b NS5B polymerase CHEMBL4411318
Unchecked Ratio IC50 = 0.75 Selectivity ratio of IC50 for HCV genotype 6a NS5B polymerase to IC50 for wild type HCV genotype 1b NS5B polymerase CHEMBL4411318
Unchecked Ratio IC50 = 0.4 Selectivity ratio of IC50 for HCV genotype 1a NS5B polymerase to IC50 for wild type HCV genotype 1b NS5B polymerase CHEMBL4411318
Unchecked Ratio IC50 = 3.0 Selectivity ratio of IC50 for HCV genotype 2a NS5B polymerase to IC50 for wild type HCV genotype 1b NS5B polymerase CHEMBL4411318
Unchecked Ratio IC50 = 570.0 Selectivity ratio of IC50 for HCV genotype 1b NS5B polymerase S282T mutant to IC50 for wild type HCV genotype 1b NS5B polymerase CHEMBL4411318