Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001558 2
Target name Tax id
Human herpesvirus 1 DNA polymerase 10090.0
Adenosylhomocysteinase 10090.0
205.221
Chemical Representations
InChI InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12)/b2-1-
InChI Key DYLIWHYUXAJDOJ-UPHRSURJSA-N
SMILES Nc1ncnc2c1ncn2C/C=C\CO
Molecular Formula C9H11N5O
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.043 Computed by RDKit
Heavy Atom Count 15 Computed by RDKit
Ring Count 2 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
HeLa 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 = 3.0 % Inhibition of DNA polymerase CHEMBL1124020
Oryctolagus cuniculus 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 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
Adenosylhomocysteinase Ki = 125.0 nM Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase CHEMBL1124198
Adenosylhomocysteinase IC50 nM Evaluated for the 50% inhibition of bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase; Not applicable CHEMBL1124198
Adenosylhomocysteinase IC50 = 145000.0 nM Evaluated for the 50% inhibition of S-Adenosyl-homocysteine (AdoHcy) hydrolase L929 lysate from murine L-929 cells CHEMBL1124198
Vaccinia virus IC50 = 108000.0 nM Evaluated for 50% plaque inhibition of vaccinia virus replication in murine L929 cells CHEMBL1124198
MT4 ED50 Activity in HIV-l infected MT-4 cells cultures; No activity CHEMBL1127390
L1210 IC50 = 490000.0 nM Inhibitory activity against murine leukemia L1210 cells CHEMBL1125745
L1210 Cytotoxicity = 200.0 Cytotoxicity was evaluated against L1210 leukemia cell line at 250 ug/disk. CHEMBL1125745
PO3 Cytotoxicity = 260.0 Cytotoxicity was evaluated against PO3 cell line at 250 ug/disk. CHEMBL1125745
NON-PROTEIN TARGET Cytotoxicity = 240.0 Cytotoxicity was evaluated against low malignancy line at 250 ug/disk. CHEMBL1125745
Mus musculus EC50 = 175000.0 nM Concentration that reduces Friend murine leukemia virus titer by 50% CHEMBL1125745
Unchecked SI > 1.7 Selectivity index is the ratio of IC50 to EC50 of F-MuLV. CHEMBL1125745
Mus musculus EC50 = 124000.0 nM Concentration that reduces Rauscher murine leukemia virus titer by 50% CHEMBL1125745
Unchecked SI > 2.4 Selectivity index which is the ratio of IC50 to EC50 of R-MuLV. CHEMBL1125745
Mus musculus IC50 > 300000.0 nM Cytotoxicity was evaluated CHEMBL1125745