Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.005599 7
Target name Tax id
Replicase polyprotein 1ab 2697049.0
Dihydropyrimidine dehydrogenase 2697049.0
237.984
Chemical Representations
InChI InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChI Key KSNXJLQDQOIRIP-UHFFFAOYSA-N
SMILES O=c1[nH]cc(I)c(=O)[nH]1
Molecular Formula C4H3IN2O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.332 Computed by RDKit
Heavy Atom Count 9 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
L1210 ID50 > 1000.0 ug ml-1 Cytostatic activity against proliferation of L1210/0 cells (murine leukemia L1210 cells) CHEMBL1123152
L1210 ID50 > 1000.0 ug ml-1 Cytostatic activity against proliferation of L1210/BdU cells (deoxythymidine kinase deficient L1210 cells) CHEMBL1123152
Raji ID50 > 1000.0 ug ml-1 Cytostatic activity against proliferation of Raji/0 cells (human lymphoblast Raji cells) CHEMBL1123152
Raji ID50 = 612.0 ug ml-1 Cytostatic activity against proliferation of Raji/TK cells (deoxythymidine kinase deficient Raji cells) CHEMBL1123152
No relevant target LogP = 0.04 Partition coefficient (logP) CHEMBL1123071
Dihydropyrimidine dehydrogenase IC50 = 220.0 nM Inhibitory activity against dihydropyrimidine dehydrogenase (DPD) CHEMBL1136621
No relevant target Retention_time = 8.85 min Retention time of the compound by liquid chromatography CHEMBL3244133
Replicase polyprotein 1ab Inhibition = 22.91 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = 0.08 % 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 = 0.08 % 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