Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001424 2
Target name Tax id
Histone-lysine N-methyltransferase 9606.0
H3 lysine-9 specific 5 9606.0
Protein-arginine N-methyltransferase 1 9606.0
Histone-lysine N-methyltransferase SETD7 9606.0
DNA (cytosine-5)-methyltransferase 1 9606.0
Histone-lysine N-methyltransferase 9606.0
H3 lysine-9 specific 3 9606.0
307.354
Chemical Representations
InChI InChI=1S/C14H21N5O3/c1-2-3-4-5-8-10(20)11(21)14(22-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,2-5H2,1H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChI Key JCKACQGPWCJNSL-IDTAVKCVSA-N
SMILES CCCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C14H21N5O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 0.608 Computed by RDKit
Heavy Atom Count 22 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 119.310 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 Inhibition > 40.0 % Inhibition of methyltransferase activity of EHMT1 (unknown origin)-mediated dimethylation of a biotinylated histone H3 peptide at lysine-9 at 100 uM by FRET-based LANCE ultra G9a assay CHEMBL3259565
Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 IC50 = 87000.0 nM Inhibition of methyltransferase activity of EHMT1 (unknown origin)-mediated dimethylation of a biotinylated histone H3 peptide at lysine-9 by FRET-based LANCE ultra G9a assay CHEMBL3259565
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 = 103000.0 nM Inhibition of methyltransferase activity of EHMT2 (unknown origin)-mediated dimethylation of a biotinylated histone H3 peptide at lysine-9 by FRET-based LANCE ultra G9a assay CHEMBL3259565
Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 Inhibition % Non-competitive inhibition of methyltransferase activity of EHMT1 (unknown origin) CHEMBL3259565
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Inhibition % Non-competitive inhibition of methyltransferase activity of EHMT2 (unknown origin) CHEMBL3259565
DNA (cytosine-5)-methyltransferase 1 Inhibition % Inhibition of DNMT1 (unknown origin) at 200 uM CHEMBL3259565
Protein-arginine N-methyltransferase 1 Inhibition % Inhibition of PRMT1 (unknown origin) at 200 uM CHEMBL3259565
Histone-lysine N-methyltransferase SETD7 Inhibition % Inhibition of SET7/9 (unknown origin) at 200 uM CHEMBL3259565