Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000183 2
Target name Tax id
Phosphoglycerate kinase
Adenosine deaminase-like protein
Adenosine deaminase
282.260
Chemical Representations
InChI InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1
InChI Key ZDTFMPXQUSBYRL-UUOKFMHZSA-N
SMILES Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Molecular Formula C10H14N6O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP -2.398 Computed by RDKit
Heavy Atom Count 20 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 165.560 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Phosphoglycerate kinase IC50 = 3500000.0 nM evaluated for the inhibition of Trypanosoma brucei Phosphoglycerate kinase (PGK) CHEMBL1133593
Human herpesvirus 1 Virus rating = 4.6 In vitro antiviral activity in secondary cultures of rabbit kidney cells infected with HSV type 1 strain HF CHEMBL1122513
Human herpesvirus 1 MIC50 = 0.3 ug.mL-1 Concentration required to inhibit HSV type 1 strain HF induced cytopathogenic affects by 50% CHEMBL1122513
Vaccinia virus Virus rating = 3.8 In vitro for antiviral activity in secondary cultures of rabbit kidney cells infected with vaccinia virus CHEMBL1122513
Vaccinia virus MIC50 = 2.3 ug.mL-1 Concentration required to inhibit vaccinia virus induced cytopathogenic affects by 50% CHEMBL1122513
Adenosine deaminase Km = 33000.0 nM Kinetic parameter was determined against adenosine deaminase expressed as Km CHEMBL1123068
Adenosine deaminase Vmax = 119.0 M min-1 mg-1 Kinetic parameter was determined against adenosine deaminase expressed as Vmax CHEMBL1123068
Unchecked Ratio = 3.6 Ratio of kinetic parameters Vmax to the of Km. CHEMBL1123068
Adenosine deaminase Km = 33000.0 nM Kinetic parameter in calf intestine adenosine deaminase. CHEMBL1122375
Bos taurus Vmax = 119.0 uM min-1 mg-1 Kinetic parameter in calf intestine adenosine deaminase. CHEMBL1122375
Bacillus anthracis Ki = 68000.0 nM Inhibition of inosine and alanine-induced germination of Bacillus anthracis Sterne spore pre-incubated for 15 mins CHEMBL1147065
Bacillus anthracis Activity Inhibition of cytopathic effect in Bacillus anthracis Sterne infected mouse RAW264.7 macrophage after 6 hrs by propidium iodide exclusion assay CHEMBL1147065
Bacillus anthracis IC50 = 700000.0 nM Inhibition of inosine/L-alanine-induced Bacillus anthracis Sterne 34F2 spore germination pretreated for 15 mins before inosine/L-alanine challenge CHEMBL1687814
Bacillus anthracis IC50 Antibacterial activity against Bacillus anthracis Sterne 34F2 infected in mouse J774A.1 cells assessed as protection against bacteria-induced cytotoxicity using propidium iodide staining after 3 hrs measured every hours for up to 7 hrs CHEMBL1687814
J774.A1 Activity Cytotoxicity against mouse J774A1 cells CHEMBL1687814
Adenosine deaminase-like protein Activity Activity of recombinant human ADAL1 expressed in Escherichia coli by UV-spectrophotometry CHEMBL1811779
Trichomonas vaginalis GI = 100.0 % Growth inhibition of Trichomonas vaginalis T1 at 100 uM after 24 hrs by hemocytometry CHEMBL2029336
Trichomonas vaginalis IC50 = 29500.0 nM Growth inhibition of Trichomonas vaginalis T1 after 24 hrs by hemocytometry CHEMBL2029336
Unchecked IC50 = 1786000.0 nM Inhibition of ATPgammaS-BODIPY binding to Thermotoga maritima His-tagged HK853 expressed in Escherichia coli BL21(DE3)pLysS Rosetta preincubated for 30 mins prior to ATPgammaS-BODIPY addition measured after 1 hr by coomassie staining-based SDS-PAGE analysis CHEMBL4017529