Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001271 2 SODIUM beta-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE
Target name Tax id
Choline acetylase 2697049.0
Replicase polyprotein 1ab 2697049.0
Solute carrier organic anion transporter family member 1B1 2697049.0
Ketopantoate reductase 2697049.0
Solute carrier organic anion transporter family member 1B3 2697049.0
Squalene synthetase 2697049.0
Dihydrofolate reductase 2697049.0
743.409
Chemical Representations
InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChI Key XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
Molecular Formula C21H28N7O17P3
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -3.531 Computed by RDKit
Heavy Atom Count 48 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 19 Computed by RDKit
Hydrogen Bond Donor Count 8 Computed by RDKit
Rotatable Bond Count 13 Computed by RDKit
Topological Polar Surface Area 367.620 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Choline acetylase Ki nM Compound was tested for inhibition of choline acetyltransferase isolated from squid head ganglia; No inhibition at 10e-4 M CHEMBL1121773
Homo sapiens Kd = 40.0 Dissociation constant towards human wild type DHFR CHEMBL1129559
Mus musculus Kd = 1.85 Dissociation constant towards mouse wild type DHFR CHEMBL1129559
Unchecked Kd = 0.05 Dissociation constant towards wild type DHFR CHEMBL1129559
Homo sapiens Kd = 25.0 Dissociation constant towards human DHFR mutant hF31S CHEMBL1129559
Unchecked Kd = Dissociation constant towards DHFR mutant hF31S; no data CHEMBL1129559
Mus musculus Kd = 1.4 Dissociation constant towards mouse DHFR mutant hF31S CHEMBL1129559
Homo sapiens Kd = 0.6 Dissociation constant towards DHFR mutant F31W CHEMBL1129559
Dihydrofolate reductase k_off = 3.5 s-1 Dissociation rate constant of compound for wild type Escherichia coli dihydrofolate reductase CHEMBL1125508
Dihydrofolate reductase k_off = 60.0 s-1 Dissociation rate constant of compound for mutant T46S Escherichia coli dihydrofolate reductase CHEMBL1125508
Dihydrofolate reductase k_off = 56.0 s-1 Dissociation rate constant of compound for mutant T46N Escherichia coli dihydrofolate reductase CHEMBL1125508
Dihydrofolate reductase k_off = 28.0 s-1 Dissociation rate constant of compound for mutant T46A Escherichia coli dihydrofolate reductase CHEMBL1125508
Ketopantoate reductase Kd = 260.0 nM Binding affinity to Escherichia coli KPR CHEMBL1145346
Unchecked Km = 40000.0 nM Activity of Trypanosoma cruzi glycosomal squalene synthase CHEMBL1145517
Unchecked Vmax = 0.43 nmol/min/mg Activity of Trypanosoma cruzi glycosomal squalene synthase CHEMBL1145517
Unchecked Km = 33000.0 nM Activity of Trypanosoma cruzi microsomal or mitochondrial squalene synthase CHEMBL1145517
Unchecked Vmax = 0.76 nmol/min/mg Activity of Trypanosoma cruzi microsomal or mitochondrial squalene synthase CHEMBL1145517
Unchecked Km = 62000.0 nM Activity of Leishmania mexicana glycosomal squalene synthase CHEMBL1145517
Unchecked Vmax = 0.58 nmol/min/mg Activity of Leishmania mexicana glycosomal squalene synthase CHEMBL1145517
Unchecked Km = 57000.0 nM Activity of Leishmania mexicana microsomal or mitochondrial squalene synthase CHEMBL1145517
Unchecked Vmax = 0.84 nmol/min/mg Activity of Leishmania mexicana microsomal or mitochondrial squalene synthase CHEMBL1145517
Squalene synthetase Km = 430000.0 nM Activity of human full length squalene synthase expressed in baculovirus CHEMBL1145517
Squalene synthetase Vmax = 3800.0 nmol/min/mg Activity of human full length squalene synthase expressed in baculovirus CHEMBL1145517
Unchecked Km = 530000.0 nM Activity of Saccharomyces cerevisiae C-terminal truncated squalene synthase CHEMBL1145517
Unchecked Km = 23340.0 nM Activity of Trypanosoma cruzi truncated squalene synthase 24/36 CHEMBL1145517
Unchecked Vmax = 1853.24 nmol/min/mg Activity of Trypanosoma cruzi truncated squalene synthase 24/36 CHEMBL1145517
Unchecked Km = 38880.0 nM Activity of Streptococcus pneumoniae recombinant HMGR class II expressed in Escherichia coli BL21(DE3) using NADPH as substrate after 5 min by microplate reader CHEMBL1817576
Unchecked Kcat = 11.95 /s Activity of Streptococcus pneumoniae recombinant HMGR class II expressed in Escherichia coli BL21(DE3) using NADPH as substrate after 5 min by microplate reader CHEMBL1817576
Unchecked Km = 12900.0 nM Activity of Listeria monocytogenes HMGR class II expressed in Escherichia coli BL21(DE3) using NADPH as substrate after 5 min by microplate reader CHEMBL1817576
Unchecked Kcat = 22.6 /s Activity of Listeria monocytogenes HMGR class II expressed in Escherichia coli BL21(DE3) using NADPH as substrate after 5 min by microplate reader CHEMBL1817576
Unchecked Km = 70000.0 nM Activity of Staphylococcus aureus HMGR class II expressed in Escherichia coli BL21(DE3) using NADPH as substrate after 5 min by microplate reader CHEMBL1817576
Unchecked Km = 66000.0 nM Activity of Haloferax volcanii HMGR class I expressed in Escherichia coli BL21(DE3) using NADPH as substrate after 5 min by microplate reader CHEMBL1817576
Unchecked Km = 80000.0 nM Activity of syrian hamsters HMGR class I expressed in Escherichia coli BL21(DE3) using NADPH as substrate after 5 min by microplate reader CHEMBL1817576
Unchecked Kcat/Km = 322.35 /s/M Ratio of Kcat to Km for Streptococcus pneumoniae HMGR class II using NADPH substrate CHEMBL1817576
Unchecked Kcat/Km = 185.71 /s/M Ratio of Kcat to Km for Listeria monocytogenes HMGR class II using NADPH substrate CHEMBL1817576
Solute carrier organic anion transporter family member 1B3 Inhibition = 105.1 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM CHEMBL3039007
Solute carrier organic anion transporter family member 1B1 Inhibition = 190.03 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM CHEMBL3039007
Replicase polyprotein 1ab Inhibition = 16.44 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = -0.03 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
SARS-CoV-2 Inhibition = -0.03 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565