Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.008932 2
Target name Tax id
DNA (cytosine-5)-methyltransferase 3A
tRNA (cytosine(72)-C(5))-methyltransferase NSUN6
tRNA (cytosine(38)-C(5))-methyltransferase
RNA cytosine C(5)-methyltransferase NSUN2
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
419.442
Chemical Representations
InChI InChI=1S/C18H25N7O5/c1-3-9(2)24(5-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-23-12-15(20)21-7-22-16(12)25/h1,7-11,13-14,17,26-27H,4-6,19H2,2H3,(H,28,29)(H2,20,21,22)/t9?,10-,11+,13+,14+,17+/m0/s1
InChI Key OUPIKZKLVSUKAU-FWMLXHAGSA-N
SMILES C#CC(C)N(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C18H25N7O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.847 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 11 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 185.870 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
tRNA (cytosine(38)-C(5))-methyltransferase Activity Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM incubated for 5 mins by microscale thermophoresis assay CHEMBL5131574
tRNA (cytosine(38)-C(5))-methyltransferase Inhibition = 81.6 % Inhibition of full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM using tRNA asp as substrate and SAM as co-substrate incubated for 5 mins by tritium incorporation assay relative to control CHEMBL5131574
tRNA (cytosine(38)-C(5))-methyltransferase Kd = 8100.0 nM Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS assessed as dissociation constant at 100 uM by isothermal titration calorimetry assay CHEMBL5131574
tRNA (cytosine(38)-C(5))-methyltransferase IC50 = 12900.0 nM Inhibition of full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS by isothermal titration calorimetry assay CHEMBL5131574
tRNA (cytosine(38)-C(5))-methyltransferase deltaG = -29.1 kJ/mol Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS assessed as gibbs free energy change at 100 uM by isothermal titration calorimetry assay CHEMBL5131574
tRNA (cytosine(38)-C(5))-methyltransferase deltaH = -58.7 kJ/mol Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS assessed as change in enthalpy change at 100 uM by isothermal titration calorimetry assay CHEMBL5131574
tRNA (cytosine(38)-C(5))-methyltransferase -TdeltaS = 29.6 kJ/mol Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS assessed as change in entropy at 100 uM by isothermal titration calorimetry assay CHEMBL5131574
DNA (cytosine-5)-methyltransferase 3A Inhibition = 84.2 % Inhibition of recombinant human DNMT3A-3L expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM using Poly(dI-dC)-Poly(dI-dC) as substrate measured at 150 mins by liquid scintillation counting analysis CHEMBL5131574
RNA cytosine C(5)-methyltransferase NSUN2 Inhibition % Inhibition of full length recombinant human NSUN2 expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM measured at 20 mins by liquid scintillation counting analysis CHEMBL5131574
tRNA (cytosine(72)-C(5))-methyltransferase NSUN6 Inhibition % Inhibition of full length human NSUN6 expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM measured at 20 mins by liquid scintillation counting analysis CHEMBL5131574
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Inhibition = 71.0 % Inhibition of recombinant human EHMT2 G9a expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM using histone H3 as substrate measured at 120 mins by liquid scintillation counting analysis CHEMBL5131574
tRNA (cytosine(38)-C(5))-methyltransferase Inhibition = 81.6 % Inhibition of full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM by liquid scintillation counting analysis CHEMBL5131574
HEK293 CC50 > 500000.0 nM Cytotoxicity against human HEK293 cells assessed as cell viability at 100 uM measured after 24 hrs by MTT assay CHEMBL5131574
ADMET Activity = 0.6 % Permeability of the compound in human Caco-2 cells assessed as compound remaining by measuring ester form of the acceptor compartment incubated for 24 hrs by LC/MS analysis CHEMBL5131574