Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002453 2
Target name Tax id
NS5
Adenosylhomocysteinase
283.263
Chemical Representations
InChI InChI=1S/C11H14FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-5,7-9,18-20H,1H2,(H2,13,14,15)/t4-,5-,7+,8+,9-/m0/s1
InChI Key LFSGVDMIBZBPPJ-HRJHIDMESA-N
SMILES Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@@H]1F
Molecular Formula C11H14FN5O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.368 Computed by RDKit
Heavy Atom Count 20 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 130.310 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human herpesvirus 1 VR = 0.1 Antiviral activity against herpes simplex virus type 1 HSV-1 (F) expressed as viral rating (VR) CHEMBL1124205
Human herpesvirus 1 ED50 = 90.0 uM Concentration at which 50% of the herpes simplex virus type 1 HSV-1 (F) induced cytopathic effect are inhibited is determined CHEMBL1124205
Human herpesvirus 2 VR = 0.1 Antiviral activity against herpes simplex virus type 2 HSV-2 (F) expressed as viral rating (VR) CHEMBL1124205
Human herpesvirus 2 ED50 = 90.0 uM Concentration at which 50% of the herpes simplex virus type 2 HSV-1 (F) induced cytopathic effect are inhibited is determined CHEMBL1124205
Vaccinia virus VR = 0.4 Antiviral activity against vaccinia virus in HEP -2 cells CHEMBL1124205
Vaccinia virus ED50 = 63.0 uM Inhibition of vaccinia virus induced cytopathic effects in HEP -2 cells CHEMBL1124205
HEp-2 Concentration > 320.0 uM Cytotoxic concentration against HEP-2 cells CHEMBL1124205
Adenosylhomocysteinase IC50 = 180.0 nM Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes CHEMBL1124205
Adenosylhomocysteinase IC50 = 9700.0 nM Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method CHEMBL4359835
Unchecked EC50 Inhibition of RNA-dependent RNA polymerase in MERS-CoV EMC/2012 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 72 hrs post-infection by MTS assay CHEMBL4359835
Vero CC50 Cytotoxicity against African green monkey Vero cells assessed as reduction in cell viability measured after 72 hrs by MTS assay CHEMBL4359835
Unchecked EC50 Inhibition of RNA-dependent RNA polymerase in SARS-CoV Frankfurt1 infected in African green monkey Vero E6 cells assessed as reduction in virus-induced cytopathic effect measured after 72 hrs post-infection by MTS assay CHEMBL4359835
Vero C1008 CC50 = 1320.0 nM Cytotoxicity against African green monkey Vero E6 cells assessed as reduction in cell viability measured after 72 hrs by MTS assay CHEMBL4359835
NS5 EC50 = 2540.0 nM Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay CHEMBL4359835
Vero CC50 = 3970.0 nM Cytotoxicity against African green monkey Vero cells assessed as reduction in cell viability measured after 96 hrs by MTS assay CHEMBL4359835
Unchecked EC50 = 530.0 nM Inhibition of RNA-dependent RNA polymerase in CHIKV LS3 infected in African green monkey Vero E6 cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay CHEMBL4359835
Unchecked Ratio CC50/EC50 = 1.56 Selectivity index, ratio of CC50 for African green monkey Vero cells to EC50 for inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect CHEMBL4359835
Unchecked Ratio CC50/EC50 = 2.49 Selectivity index, ratio of CC50 for African green monkey Vero E6 cells to EC50 for inhibition of RNA-dependent RNA polymerase in CHIKV LS3 infected in African green monkey Vero E6 cells assessed as reduction in virus-induced cytopathic effect CHEMBL4359835