Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002306 2
Target name Tax id
DNA (cytosine-5)-methyltransferase 3A 9606.0
Protein-arginine N-methyltransferase 1 9606.0
DNA (cytosine-5)-methyltransferase 3B 9606.0
PRMT5/MEP50 complex 9606.0
Protein arginine N-methyltransferase 8 9606.0
Protein arginine N-methyltransferase 7 9606.0
Protein arginine N-methyltransferase 5 9606.0
Protein arginine N-methyltransferase 3 9606.0
Protein arginine N-methyltransferase 6 9606.0
397.461
Chemical Representations
InChI InChI=1S/C15H23N7O4S/c1-2-17-15(25)18-3-4-27-5-8-10(23)11(24)14(26-8)22-7-21-9-12(16)19-6-20-13(9)22/h6-8,10-11,14,23-24H,2-5H2,1H3,(H2,16,19,20)(H2,17,18,25)/t8-,10-,11-,14-/m1/s1
InChI Key CACMCLIHCDTJHL-IDTAVKCVSA-N
SMILES CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C15H23N7O4S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.920 Computed by RDKit
Heavy Atom Count 27 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 160.440 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
PRMT5/MEP50 complex IC50 = 5900.0 nM Inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells CHEMBL3576805
PRMT5/MEP50 complex Inhibition % Inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells CHEMBL3576805
Protein arginine N-methyltransferase 5 IC50 > 50000.0 nM Inhibition of human full length PRMT5 expressed in Sf9 cells CHEMBL3576805
Protein arginine N-methyltransferase 7 IC50 > 50000.0 nM Inhibition of human full length PRMT7 expressed in Sf9 cells CHEMBL3576805
DNA (cytosine-5)-methyltransferase 3A IC50 > 50000.0 nM Inhibition of human full length DNMT3A expressed in Sf9 cells CHEMBL3576805
DNA (cytosine-5)-methyltransferase 3B IC50 > 50000.0 nM Inhibition of human full length DNMT3B expressed in Sf9 cells CHEMBL3576805
Protein arginine N-methyltransferase 7 IC50 = 6000.0 nM Inhibition of human full length PRMT7 expressed in Sf9 cells assessed as inhibition of H2B[23-37] methylation CHEMBL3576805
PRMT5/MEP50 complex Kd = 25000.0 nM Binding affinity to human full length PRMT5-MEP50 complex by Surface plasmon resonance method CHEMBL3576805
Protein arginine N-methyltransferase 7 Kd = 37000.0 nM Binding affinity to human full length PRMT7 by Surface plasmon resonance method CHEMBL3576805
PRMT5/MEP50 complex Inhibition % Noncompetitive inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells in presence of increasing concentration of histone peptide substrate CHEMBL3576805
Protein arginine N-methyltransferase 7 Inhibition % Noncompetitive inhibition of human full length PRMT7 expressed in Sf9 cells in presence of increasing concentration of histone peptide substrate CHEMBL3576805
Protein-arginine N-methyltransferase 1 Inhibition % Inhibition of PRMT1 (unknown origin) CHEMBL3576805
Protein arginine N-methyltransferase 3 Inhibition % Inhibition of PRMT3 (unknown origin) CHEMBL3576805
Protein arginine N-methyltransferase 6 Inhibition % Inhibition of PRMT6 (unknown origin) CHEMBL3576805
Protein arginine N-methyltransferase 8 Inhibition % Inhibition of PRMT8 (unknown origin) CHEMBL3576805
MDA-MB-231 Inhibition % Inhibition of H4R3 methylation in human MDA-MB-231 cells at 50 uM by immunoblotting analysis CHEMBL3576805
MDA-MB-231 Inhibition % Inhibition of H3R2 methylation in human MDA- MB-231 cells at 50 uM by immunoblotting analysis CHEMBL3576805
MDA-MB-231 Activity Cytotoxicity against human MDA-MB-231 cells assessed as cell viability by Alamar blue assay CHEMBL3576805
PRMT5/MEP50 complex Inhibition % Inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells using SmD3 peptide AGRGRGKAAILKAQVAARGRGRGMGRGN as a substrate CHEMBL3576805
Protein arginine N-methyltransferase 7 Inhibition % Inhibition of human full length PRMT7 expressed in Sf9 cells using SmD3 peptide AGRGRGKAAILKAQVAARGRGRGMGRGN as a substrate CHEMBL3576805
PRMT5/MEP50 complex IC50 = 37000.0 nM Inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells using full length histone H4 substrate CHEMBL3576805