Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004734 0
Target name Tax id
Human herpesvirus 1 DNA polymerase 9986.0
210.233
Chemical Representations
InChI InChI=1S/C10H14N2O3/c1-6-3-12(10(15)11-9(6)14)4-7-2-8(7)5-13/h3,7-8,13H,2,4-5H2,1H3,(H,11,14,15)/t7-,8+/m1/s1
InChI Key KQIIZBXJRLUSSW-SFYZADRCSA-N
SMILES Cc1cn(C[C@H]2C[C@H]2CO)c(=O)[nH]c1=O
Molecular Formula C10H14N2O3
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -0.527 Computed by RDKit
Heavy Atom Count 15 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 4 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 75.090 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human herpesvirus 1 DNA polymerase MP = 0.0 % Percentage of monophosphates (MP) formed in the first step of staggered assay compound was incubated with HSV-1 thymidine kinase for 4 hr CHEMBL1124020
Human herpesvirus 1 DNA polymerase MP = 23.0 % Percentage of monophosphates (MP) in the second step of staggered assay mixture from step 1 was incubated with GMP kinase and crude extract of HSV-1 infected HeLa cells over night CHEMBL1124020
Human herpesvirus 1 DNA polymerase DP = 0.0 % Percentage of diphosphates (DP) in the second step of staggered assay mixture from step 1 was incubated with GMP kinase and crude extract of HSV-1 infected HeLa cells over night CHEMBL1124020
Human herpesvirus 1 DNA polymerase TP = 0.0 % Percentage of triphosphates (TP) in the second step of staggered assay mixture from step 1 was incubated with GMP kinase and crude extract of HSV-1 infected HeLa cells over night CHEMBL1124020
Human herpesvirus 1 DNA polymerase Inhibition = 22.0 % Inhibition of DNA polymerase CHEMBL1124020
Unchecked Inhibition = 0.0 % Inhibition of DNA polymerase CHEMBL1124020
Oryctolagus cuniculus ED50 Antiviral activity against HSV-1 cell line (concentration required to prevent viral cytopathic effect in half of primary rabbit kidney cell cultures); Not Active at 100 ug/mL CHEMBL1124020
Oryctolagus cuniculus ED50 Antiviral activity against HSV-2 cell line (concentration required to prevent viral cytopathic effect in half of primary rabbit kidney cell cultures); Not Active at 100 ug/mL CHEMBL1124020