Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000170 7
Target name Tax id
Adenosine deaminase 9913.0
254.250
Chemical Representations
InChI InChI=1S/C9H14N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H4,10,11,13,14)
InChI Key VRMNUBZQJCWRKA-UHFFFAOYSA-N
SMILES Nc1nc(N)c2ncn(COC(CO)CO)c2n1
Molecular Formula C9H14N6O3
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -1.682 Computed by RDKit
Heavy Atom Count 18 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 145.330 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine deaminase Km = 553600.0 nM Michaelis-Menten constant for Calf intestinal mucosa adenosine deaminase was determined CHEMBL1127724
Adenosine deaminase Vmax = 0.000104 uM min-1 unit-1 Vmax for Calf intestinal mucosa adenosine deaminase was determined CHEMBL1127724
Vero ID50 = 3.3 uM Antiviral activity was determined in plaque reduction assay in vero cells against HSV-1 F strain CHEMBL1122960
Mus musculus Survival = 7.0 Effect of oral treatment on HSV-2 encephalitis infection in mice and survivors/total was reported at a dose 40 mg/kg; 7/20 CHEMBL1122960
Mus musculus Survival = 5.0 Effect of oral treatment on HSV-2 encephalitis infection in mice and survivors/total was reported at a dose 20 mg/kg; 5/20 CHEMBL1122960
Mus musculus Survival = 4.0 Effect of oral treatment on HSV-2 encephalitis infection in mice and survivors/total was reported at a dose 10 mg/kg; 4/20 CHEMBL1122960
Mus musculus Survival time = 11.5 day Effect of oral treatment on HSV-2 encephalitis infection in mice and mean survival time was reported at a dose 40 mg/kg CHEMBL1122960
Mus musculus Survival time = 10.9 day Effect of oral treatment on HSV-2 encephalitis infection in mice and mean survival time was reported at a dose 20 mg/kg CHEMBL1122960
Mus musculus Survival time = 10.8 day Effect of oral treatment on HSV-2 encephalitis infection in mice and mean survival time was reported at a dose 10 mg/kg CHEMBL1122960
Adenosine deaminase Km = 553600.0 nM Substrate activity at calf Intestinal mucosa adenosine deaminase assessed as km by Lineweaver-Burk plot analysis CHEMBL4613261
Adenosine deaminase Vmax = 1.04 10'-3umol/min/U Substrate activity at calf Intestinal mucosa adenosine deaminase assessed as Vmax by Lineweaver-Burk plot analysis CHEMBL4613261