Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001704 2
Target name Tax id
Human herpesvirus 1 DNA polymerase 9986.0
219.248
Chemical Representations
InChI InChI=1S/C10H13N5O/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-16/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7-/m1/s1
InChI Key NNYMIADSBHJTLA-RNFRBKRXSA-N
SMILES Nc1ncnc2c1ncn2C[C@H]1C[C@@H]1CO
Molecular Formula C10H13N5O
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.037 Computed by RDKit
Heavy Atom Count 16 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 89.850 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 = 0.0 % 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