Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000213 2
Target name Tax id
Replicase polyprotein 1ab 7955.0
NS5 7955.0
399.453
Chemical Representations
InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
InChI Key MEFKEPWMEQBLKI-AIRLBKTGSA-O
SMILES C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C15H23N6O5S+
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -1.922 Computed by RDKit
Heavy Atom Count 27 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 182.630 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
SARS-CoV-2 Inhibition = -1.97 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging CHEMBL4303101
NS5 Kd = 2580.0 nM Binding affinity to Zika virus Methyltransferase CHEMBL4354808
Unchecked Kd = 826.0 nM Binding affinity to His-tagged Dengue virus 3 methyltransferase expressed in Escherichia coli Rosetta 2(DE3) by VP-ITC isothermal titration calorimetry CHEMBL4431301
Replicase polyprotein 1ab Inhibition = 14.65 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
Replicase polyprotein 1ab Inhibition = 15.01 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = -0.07 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
SARS-CoV-2 Inhibition = 0.14 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
SARS-CoV-2 Inhibition = 0.14 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
SARS-CoV-2 Inhibition = -0.07 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
Danio rerio Activity Hepatoprotective activity in isoniazid induced liver injury in transgenic zebrafish T3 (L- FABP:EGFP) model assessed as change in liver size at 50 uM incubated for 72 hrs by fluorescence microscopic analysis CHEMBL5120885
Danio rerio Activity Hepatoprotective activity in ethanol induced liver injury in transgenic zebrafish T3 (L- FABP:EGFP) model assessed as change in liver size at 50 uM incubated for 72 hrs by fluorescence microscopic analysis CHEMBL5120885