Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000552 2
Target name Tax id
Nicotinamide N-methyltransferase 9606.0
DNA (cytosine-5)-methyltransferase 1 9606.0
tRNA (cytosine(38)-C(5))-methyltransferase 9606.0
Histone-lysine N-methyltransferase EZH2 9606.0
381.393
Chemical Representations
InChI InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
InChI Key JISVTSUBJCPLSV-TWBCTODHSA-N
SMILES CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C15H23N7O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -2.239 Computed by RDKit
Heavy Atom Count 27 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 7 Computed by RDKit
Topological Polar Surface Area 185.870 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked IC50 = 237000.0 nM Inhibition of Yersinia pestis Dam using oligonucleotide 1 as substrate after 2000 to 3000 sec by micro plate reader based real-time break-light assay CHEMBL2016468
DNA (cytosine-5)-methyltransferase 1 IC50 = 302000.0 nM Inhibition of human Dnmt1 using oligonucleotide 2 as substrate after 5000 sec by micro plate reader based real-time break-light assay CHEMBL2016468
Unchecked Ratio IC50 = 1.3 Selectivity ratio of IC50 for human Dnmt1 to IC50 for Yersinia pestis Dam CHEMBL2016468
Unchecked Inhibition % Inhibition of His-tagged Escherichia coli Dam using oligonucleotide as substrate by agarose gel electrophoresis CHEMBL2016468
Histone-lysine N-methyltransferase EZH2 Inhibition % Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 at 20 uM by scintillation counting in presence of [3H]SAM CHEMBL3396964
Nicotinamide N-methyltransferase IC50 > 25000.0 nM Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis CHEMBL5096197
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 = 30.3 % 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