Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003184 7
Target name Tax id
Deoxycytidine kinase 10116.0
215.212
Chemical Representations
InChI InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16)
InChI Key XBDUZBHKKUFFRH-UHFFFAOYSA-N
SMILES O=C(Nc1ccnc(=O)[nH]1)c1ccccc1
Molecular Formula C11H9N3O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 1.022 Computed by RDKit
Heavy Atom Count 16 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 3 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 74.850 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Influenza A virus EC50 = 18.0 ug.mL-1 Antiviral activity against Influenza A virus H5N1 Vietnam/1203/2004H infected in MDCK cells CHEMBL1221294
NON-PROTEIN TARGET EC50 = 7.7 ug.mL-1 Antiviral activity against Influenza B virus Florida/4/2006 infected in MDCK cells CHEMBL1221294
MDCK IC50 > 100.0 ug.mL-1 Cytotoxicity against MDCK cells CHEMBL1221294
Unchecked Ratio IC50/EC50 > 5.6 Selectivity index, IC50 for MDCK cells to EC50 for Influenza A virus H5N1 Vietnam/1203/2004H infected in MDCK cells assessed as increase of neutral red uptake CHEMBL1221294
NON-PROTEIN TARGET EC50 = 0.59 ug.mL-1 Antiviral activity against Influenza B virus Florida/4/2006 infected in MDCK cells assessed as reduction of virus-induced cytopathogenicity by confocal microscopic analysis CHEMBL1221294
NON-PROTEIN TARGET EC90 = 1.9 ug ml-1 Antiviral activity against Influenza B virus Florida/4/2006 infected in MDCK cells assessed as reduction of viral yeild CHEMBL1221294
NON-PROTEIN TARGET EC50 = 0.591 ug.mL-1 Antiviral activity against Influenza B virus Florida/4/2006 infected in MDCK cells assessed as reduction of virus-induced cytopathogenicity by microscopic analysis CHEMBL1221294
NON-PROTEIN TARGET EC50 = 1.1 ug.mL-1 Antiviral activity against Influenza B virus Florida/4/2006 infected in MDCK cells assessed as increase of neutral red uptake CHEMBL1221294
Influenza A virus EC50 = 18.0 ug.mL-1 Antiviral activity against Influenza A virus H5N1 Vietnam/1203/2004H infected in MDCK cells assessed as increase of neutral red uptake CHEMBL1221294
Unchecked Ratio IC50/EC50 > 91.0 Selectivity index, IC50 for MDCK cells to EC50 for Influenza B virus Florida/4/2006 infected in MDCK cells assessed as increase of neutral red uptake CHEMBL1221294
Unchecked Ratio IC50/EC50 > 170.0 Selectivity index, IC50 for MDCK cells to EC50 for Influenza B virus Florida/4/2006 infected in MDCK cells assessed as reduction of virus-induced cytopathogenicity by microscopic analysis CHEMBL1221294
Unchecked Ratio IC50/EC50 > 53.0 Selectivity index, IC50 for MDCK cells to EC90 for Influenza B virus Florida/4/2006 infected in MDCK cells assessed as reduction of viral yield CHEMBL1221294
Unchecked Ratio IC50/EC50 > 170.0 Selectivity index, IC50 for MDCK cells to EC50 for Influenza B virus Florida/4/2006 infected in MDCK cells assessed as reduction of virus-induced cytopathogenicity by confocal microscopic analysis CHEMBL1221294
Deoxycytidine kinase Inhibition % Irreversible inhibition of Walker 256 rat tumor deoxycytidine kinase by [3H]deoxycytidine binding assay CHEMBL3271948