Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000068 2
Target name Tax id
DNA (cytosine-5)-methyltransferase 3B 9606.0
DNA (cytosine-5)-methyltransferase 1 9606.0
tRNA (cytosine(38)-C(5))-methyltransferase 9606.0
Histone-lysine N-methyltransferase 9606.0
H3 lysine-79 specific 9606.0
Histone-lysine N-methyltransferase EZH2 9606.0
340.409
Chemical Representations
InChI InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChI Key FUSRAALGPJJIRO-QYVSTXNMSA-N
SMILES NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C13H20N6O3S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.890 Computed by RDKit
Heavy Atom Count 23 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 145.330 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Trypanosoma brucei brucei IC50 > 100000.0 nM Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei LAB 110 EATRO after 48 hrs by Z1 zoulter counter CHEMBL1151452
Trypanosoma brucei brucei IC50 = 72500.0 nM Antitrypanosomal activity against pentamidine and melarsoprol-resistant bloodstream form of Trypanosoma brucei brucei isolate KETRI 243 after 48 hrs by Z1 zoulter counter CHEMBL1151452
Trypanosoma brucei brucei IC50 > 100000.0 nM Antitrypanosomal activity against pentamidine-resistant bloodstream form of Trypanosoma brucei brucei isolate KETRI 269 after 48 hrs by Z1 zoulter counter CHEMBL1151452
Trypanosoma brucei brucei IC50 = 15750.0 nM Antitrypanosomal activity against diamidine and melarsoprol-resistant bloodstream form of Trypanosoma brucei brucei isolate KETRI 243-As10-3 after 48 hrs by Z1 zoulter counter CHEMBL1151452
Unchecked Activity = 46.0 % Activity at bloodstream Trypanosoma brucei brucei 5'-deoxy-5'-(methylthio)-adenosine phosphorylase by spectrophotometry in presence of 50 mM PO4- relative to control CHEMBL1151452
Unchecked Activity = 60.0 % Activity at bloodstream Trypanosoma brucei brucei 5'-deoxy-5'-(methylthio)-adenosine phosphorylase by spectrophotometry relative to control CHEMBL1151452
DNA (cytosine-5)-methyltransferase 1 IC50 > 45000.0 nM Inhibition of human recombinant DNMT1 CHEMBL1151876
DNA (cytosine-5)-methyltransferase 3B IC50 = 17000.0 nM Inhibition of human recombinant DNMT3b2 CHEMBL1151876
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 100000.0 nM Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter CHEMBL2169812
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 100000.0 nM Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor CHEMBL3085656
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
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 % 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