Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000033 2
Target name Tax id
Human herpesvirus 1 DNA polymerase 9986.0
249.274
Chemical Representations
InChI InChI=1S/C11H15N5O2/c12-9-8-10(14-5-13-9)16(6-15-8)2-7-1-11(7,3-17)4-18/h5-7,17-18H,1-4H2,(H2,12,13,14)
InChI Key MRLRFSHVHCTMRT-UHFFFAOYSA-N
SMILES Nc1ncnc2c1ncn2CC1CC1(CO)CO
Molecular Formula C11H15N5O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP -0.601 Computed by RDKit
Heavy Atom Count 18 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 110.080 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 = 0.0 % 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 = 0.0 % Inhibition of DNA polymerase CHEMBL1124020
Unchecked Inhibition = 12.0 % Inhibition of DNA polymerase CHEMBL1124020
Oryctolagus cuniculus ED50 = 50.0 ug ml-1 Antiviral activity against HSV-1 cell line (concentration required to prevent viral cytopathic effect in half of primary rabbit kidney cell cultures) CHEMBL1124020
Oryctolagus cuniculus ED50 = 50.0 ug ml-1 Antiviral activity against HSV-2 cell line (concentration required to prevent viral cytopathic effect in half of primary rabbit kidney cell cultures) CHEMBL1124020