Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.005364 7 ENILURACIL
Target name Tax id
Dihydropyrimidine dehydrogenase [NADP(+)] 2697049.0
Replicase polyprotein 1ab 2697049.0
Dihydropyrimidine dehydrogenase 2697049.0
136.110
Chemical Representations
InChI InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)
InChI Key JOZGNYDSEBIJDH-UHFFFAOYSA-N
SMILES C#Cc1c[nH]c(=O)[nH]c1=O
Molecular Formula C6H4N2O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.956 Computed by RDKit
Heavy Atom Count 10 Computed by RDKit
Ring Count 1 Computed by RDKit
Hydrogen Bond Acceptor Count 2 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 0 Computed by RDKit
Topological Polar Surface Area 65.720 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Dihydropyrimidine dehydrogenase IC50 = 14.0 nM Inhibitory activity against dihydropyrimidine dehydrogenase (DPD) CHEMBL1136621
SARS-CoV-2 Inhibition = -0.06 % 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
Replicase polyprotein 1ab Inhibition = 27.89 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
Replicase polyprotein 1ab Inhibition = 5.91 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
Replicase polyprotein 1ab Inhibition = 8.092 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = 0.27 % 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 = -0.05 % 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
Dihydropyrimidine dehydrogenase [NADP(+)] Kinact = 5.64 /min Inactivation of bovine liver DHPDHase assessed as Kinact in presence of NADPH CHEMBL4616619
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 = 0.27 % 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 = -0.05 % 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