Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000032 2
Target name Tax id
Adenosine deaminase 9913.0
247.258
Chemical Representations
InChI InChI=1S/C11H13N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)2-6-1-7(6)8(18)3-17/h2,4-5,7-8,17-18H,1,3H2,(H2,12,13,14)/b6-2+/t7-,8-/m0/s1
InChI Key OQXYWTDDSQPSMF-VSSAVIFKSA-N
SMILES Nc1ncnc2c1ncn2/C=C1\C[C@@H]1[C@@H](O)CO
Molecular Formula C11H13N5O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.378 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 3 Computed by RDKit
Topological Polar Surface Area 110.080 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human herpesvirus 4 EC50 = 50400.0 nM Antiviral activity against Epstein-Barr virus infected in human Akata cells by DNA hybridization assay CHEMBL1138503
ADMET CC50 = 50600.0 nM Cytotoxicity against human Akata cells CHEMBL1138503
Human herpesvirus 5 strain AD169 EC50 > 100000.0 nM Antiviral activity against Human cytomegalovirus Towne infected in human foreskin fibroblast cells by plaque reduction assay CHEMBL1138503
HFF CC50 > 100000.0 nM Cytotoxicity against HFF cells by plaque reduction assay CHEMBL1138503
Human herpesvirus 5 strain AD169 EC50 > 300000.0 nM Antiviral activity against Human cytomegalovirus AD169 infected in human foreskin fibroblast cells assessed as inhibition of virus-induced cytopathic effect CHEMBL1138503
HFF CC50 > 300000.0 nM Cytotoxicity against HFF cells by neutral red uptake assay CHEMBL1138503
Hepatitis B virus Activity Antiviral activity against Hepatitis B virus CHEMBL1138503
Hepatitis C virus Activity Antiviral activity against Hepatitis C virus CHEMBL1138503
Adenosine deaminase Activity = 100.0 % Activity of calf intestine adenosine deaminase assessed as deamination after 24 hrs CHEMBL1138503
Adenosine deaminase Activity = 100.0 % Activity of calf intestine adenosine deaminase assessed as deamination after 48 hrs CHEMBL1138503