Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000039 7
Target name Tax id
Thymidine kinase 10090.0
cytosolic 10090.0
Adenosine deaminase 10090.0
209.209
Chemical Representations
InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)12-4-13(6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)
InChI Key UNHDLQCUCJXTBL-UHFFFAOYSA-N
SMILES Nc1ncnc2ncn(COCCO)c12
Molecular Formula C8H11N5O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.625 Computed by RDKit
Heavy Atom Count 15 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 99.080 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine deaminase Km = 200000.0 nM Michaelis rate constant is determined by the Lineweaver and Burk method against adenosine deaminase CHEMBL1134666
Adenosine deaminase Relative Vmax = 1.5 Maximum velocity constant of the rate of deamination was determined against adenosine deaminase CHEMBL1134666
Adenosine deaminase Ki = 8300.0 nM Inhibitory activity against adenosine deaminase CHEMBL1134666
Thymidine kinase, cytosolic Km = 30000.0 nM Michaelis rate constant is determined by the Lineweaver and Burk method against HSV thymidine kinase CHEMBL1134666
Thymidine kinase, cytosolic Relative Vmax < 3.0 Maximum velocity constant of the rate of phosphorylation was determined against HSV thymidine kinase CHEMBL1134666
Vero Km > 3000.0 nM Michaelis rate constant is determined by the Lineweaver and Burk method against Vero cell thymidine kinase CHEMBL1134666
Vero Relative Vmax < 3.0 Maximum velocity constant of the rate of phosphorylation was determined against Vero cell thymidine kinase CHEMBL1134666
Unchecked Symptom initiation > 21.0 % Inhibitory effect on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 250 mk/kg/day CHEMBL1134666
Unchecked Symptom initiation = 19.9 % Inhibitory effect on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 150 mk/kg/day CHEMBL1134666
Unchecked Symptom initiation = 17.5 % Inhibitory effect on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 100 mk/kg/day CHEMBL1134666
Unchecked Animal death > 21.0 % Inhibitory effect on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 250 mk/kg/day CHEMBL1134666
Unchecked Animal death > 21.0 % Inhibitory effect on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 150 mk/kg/day CHEMBL1134666
Unchecked Animal death = 19.8 % Inhibitory effect on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 100 mk/kg/day CHEMBL1134666
Mus musculus LD50 = 950.0 mg.kg-1 Lethal dose was determined CHEMBL1134666