Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002501 7
Target name Tax id
Adenosine deaminase 10090.0
441.337
Chemical Representations
InChI InChI=1S/C16H20N5O8P/c1-25-12-10(29-16(22)13(12)26-2)3-5-28-30(23,24)9-27-6-4-21-8-20-11-14(17)18-7-19-15(11)21/h3,7-8H,4-6,9H2,1-2H3,(H,23,24)(H2,17,18,19)/b10-3-
InChI Key WNONFAVUPMDQJA-KMKOMSMNSA-N
SMILES COC1=C(OC)/C(=C/COP(=O)(O)COCCn2cnc3c(N)ncnc32)OC1=O
Molecular Formula C16H20N5O8P
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 0.530 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 12 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 10 Computed by RDKit
Topological Polar Surface Area 170.140 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine deaminase Km > 800000.0 nM Michaelis rate constant is determined by the Lineweaver and Burk method against adenosine deaminase CHEMBL1134666
Adenosine deaminase Ki > 800000.0 nM Inhibitory activity against adenosine deaminase CHEMBL1134666
Human immunodeficiency virus 1 IC50 = 1.4 ug.mL-1 Inhibition of cytopathogenicity against human HIV-1(IIIB) in MT-4 cells CHEMBL1134666
Human immunodeficiency virus 2 IC50 = 1.0 ug.mL-1 Inhibition of cytopathogenicity against human HIV-2(LAV-2) in MT-4 cells CHEMBL1134666
Moloney murine sarcoma virus IC50 = 0.93 ug.mL-1 Inhibition of antiviral activity against moloney murine sarcoma virus(MSV)in CEM cells in cell protection assay CHEMBL1134666
MT4 IC50 = 265.0 ug.mL-1 Cellular toxic effect was determined in MT-4 cells CHEMBL1134666
CCRF-CEM IC50 = 280.0 ug.mL-1 Cellular toxic effect was determined in CEM cells CHEMBL1134666
Unchecked Symptom initiation > 21.0 % Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 250 mk/kg/day CHEMBL1134666
Unchecked Symptom initiation > 21.0 % Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 150 mk/kg/day CHEMBL1134666
Unchecked Symptom initiation > 21.0 % Inhibitory effects 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 effects 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 effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 150 mk/kg/day CHEMBL1134666
Unchecked Animal death > 21.0 % Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 100 mk/kg/day CHEMBL1134666
Mus musculus LD50 = 710.0 mg.kg-1 lethal dose was determined CHEMBL1134666