Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004077 0 PSI-6130-TP
Target name Tax id
Hepatitis C virus NS5B RNA-dependent RNA polymerase 64320.0
NS5 64320.0
499.174
Chemical Representations
InChI InChI=1S/C10H17FN3O13P3/c1-10(11)7(15)5(25-8(10)14-3-2-6(12)13-9(14)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)(H2,12,13,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
InChI Key LXSPLIVXMSDIQS-VPCXQMTMSA-N
SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
Molecular Formula C10H17FN3O13P3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.845 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 6 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 250.190 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked Ki = 4300.0 nM Inhibition of HCV NS5B RNA polymerase assessed as incorporation of 32P-UMP into RNA CHEMBL1142170
Unchecked Ki = 2500.0 nM Inhibition of HCV NS5B RNA polymerase S282T mutant assessed as incorporation of 32P-UMP into RNA CHEMBL1142170
Unchecked Ki/Km = 0.31 Ratio of Ki to Km for HCV NS5B RNA polymerase CHEMBL1142170
Hepatitis C virus NS5B RNA-dependent RNA polymerase Ki/Km = 0.93 Ratio of Ki to Km for HCV NS5B RNA polymerase S282T mutant CHEMBL1142170
Unchecked Ratio = 3.0 Ratio of Ki/Km of HCV NS5B RNA polymerase S282T mutant to Ki/Km of HCV NS5B RNA polymerase CHEMBL1142170
Unchecked Km = 13700.0 nM Inhibition of HCV NS5B RNA polymerase assessed as incorporation of 32P-UMP into RNA CHEMBL1142170
Unchecked Km = 2700.0 nM Inhibition of HCV NS5B RNA polymerase S282T mutant assessed as incorporation of 32P-UMP into RNA CHEMBL1142170
Hepatitis C virus IC50 = 130.0 nM Inhibition of RNA synthesis activity of HSV 1b Con1 NS5B polymerase CHEMBL1156500
Hepatitis C virus IC50 Antiviral activity against HCV 1b Con1 in 2209-23 cells after 72 hrs by luciferase based replicon assay CHEMBL1156500
Hepatitis C virus Ki = 23.0 nM Inhibition of RNA synthesis activity of HSV 1b Con1 NS5B polymerase CHEMBL1156500
Hepatitis C virus IC50 = 340.0 nM Inhibition of RNA synthesis activity of HSV 1b Con1 replicase CHEMBL1156500
Hepatocyte T1/2 = 4.7 hr Drug uptake in human hepatocyte assessed as time needed for triphosphate to be reduced to half of maximum level CHEMBL1156500
Unchecked Ki = 59.0 nM Inhibition of wild type HCV NS5B polymerase assessed as incorporation of [alpha32P]UTP into newly synthesized RNA by liquid scintillation counting CHEMBL1152990
Unchecked Km = 74.0 nM Activity of wild type HCV NS5B polymerase CHEMBL1152990
Unchecked Ki/Km = 0.8 Ratio of Ki to Km for wild type HCV NS5B polymerase CHEMBL1152990
Hepatitis C virus NS5B RNA-dependent RNA polymerase Ki = 310.0 nM Inhibition of HCV NS5B polymerase S282T mutant assessed as incorporation of [alpha32P]UTP into newly synthesized RNA by liquid scintillation counting CHEMBL1152990
Hepatitis C virus NS5B RNA-dependent RNA polymerase Km = 52.0 nM Activity of HCV NS5B polymerase S282T mutant CHEMBL1152990
Hepatitis C virus NS5B RNA-dependent RNA polymerase Ki/Km = 6.0 Ratio of Ki to Km for HCV NS5B polymerase S282T mutant CHEMBL1152990
Unchecked Ratio = 7.5 Fold resistance, ratio of Ki/Km for HCV NS5B polymerase S282T mutant to Ki/Km for wild type HCV NS5B polymerase CHEMBL1152990
Unchecked IC50 = 5370.0 nM Inhibition of HCV NS5B polymerase after 30 mins CHEMBL1208712
Unchecked Ki = 59.0 nM Inhibition of HCV NS5B polymerase after 30 mins CHEMBL1208712
ADMET T1/2 = 4.7 hr Half life in primary human hepatocytes treated with PSI-6130 at 2 uM by HPLC method CHEMBL4011639
Unchecked IC50 = 1600.0 nM Inhibition of DENV RNA-dependent RNA polymerase activity CHEMBL5150000
Unchecked Inhibition = 85.0 % Inhibition of DENV RNA-dependent RNA polymerase relative to control CHEMBL5150000
NS5 Inhibition = 67.4 % Inhibition of Zika virus RNA-dependent RNA polymerase relative to control CHEMBL5150000