Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.008971 2
Target name Tax id
Nonstructural protein 5
Replicase polyprotein 1ab
489.514
Chemical Representations
InChI InChI=1S/C20H23N7O6S/c1-3-26(34(30,31)12-4-5-13(32-2)11(6-12)7-21)8-14-16(28)17(29)20(33-14)27-10-25-15-18(22)23-9-24-19(15)27/h4-6,9-10,14,16-17,20,28-29H,3,8H2,1-2H3,(H2,22,23,24)/t14-,16-,17-,20-/m1/s1
InChI Key ZHVNWPYRBLBLOS-WVSUBDOOSA-N
SMILES CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c(C#N)c1
Molecular Formula C20H23N7O6S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.381 Computed by RDKit
Heavy Atom Count 34 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 12 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 189.710 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Replicase polyprotein 1ab IC50 = 19.0 nM Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay CHEMBL5154878
Unchecked IC50 = 52800.0 nM Inhibition of human RNA N7-MTase expressed in Escherichia coli measured using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay CHEMBL5154878
Unchecked Ratio IC50 > 2000.0 Selectivity index, ratio of IC50 for human RNA N7-MTase to IC50 for SARS-CoV-2 nsp14 N7-MTase activity using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay CHEMBL5154878
Unchecked Inhibition % Inhibition of Vaccinia virus mRNA-capping enzyme D1/D12 subunit complex expressed in Escherichia coli C2566 at upto 50 uM CHEMBL5154878
Replicase polyprotein 1ab Inhibition = 100.0 % Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 at 5 uM using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by filter binding assay relative to control CHEMBL5154878
Nonstructural protein 5 Inhibition % Inhibition of Dengue virus NS5 2'O-MTase expressed in Escherichia coli at upto 50 uM CHEMBL5154878
Unchecked Inhibition % Inhibition of Vaccinia virus VP39 expressed in Escherichia coli C2566 at upto 50 uM CHEMBL5154878
Unchecked Inhibition % Inhibition of SARS-CoV-2 N-terminus hexahistidine tag nsp 10/nsp16 complex N7-MTase activity expressed in Escherichia coli C2566 at upto 50 uM using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by filter binding assay CHEMBL5154878
Replicase polyprotein 1ab Delta Tm = 11.0 degrees C Binding affinity to SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 assessed as change in melting temperature at 0.5 mM by SYPRO orange dye based thermal shift assay CHEMBL5154878
Unchecked Inhibition % Inhibition of human RNA N7-MTase expressed in Escherichia coli measured upto 50 uM using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay CHEMBL5154878
Replicase polyprotein 1ab FC = 2000.0 Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 assessed as fold change using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay CHEMBL5154878
Unchecked Activity Binding affinity to SARS-CoV N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 assessed as shift in melting temperature at >2 uM by SYPRO orange dye based thermal shift assay CHEMBL5154878