Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000143 2
Target name Tax id
Phenylethanolamine N-methyltransferase
DNA (cytosine-5)-methyltransferase 3B
DNA (cytosine-5)-methyltransferase 1
Histone-lysine N-methyltransferase
H3 lysine-79 specific
Alpha-2a adrenergic receptor
326.382
Chemical Representations
InChI InChI=1S/C12H18N6O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
InChI Key APAPOJUCRZTCHD-WOUKDFQISA-N
SMILES NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C12H18N6O3S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.280 Computed by RDKit
Heavy Atom Count 22 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 5 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 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 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
Trypanosoma brucei brucei Activity Growth stimulation of pentamidine and melarsoprol-resistant bloodstream form of Trypanosoma brucei brucei isolate KETRI 243 at 100 uM after 48 hrs by Z1 zoulter counter CHEMBL1151452
DNA (cytosine-5)-methyltransferase 1 IC50 = 18000.0 nM Inhibition of human recombinant DNMT1 CHEMBL1151876
DNA (cytosine-5)-methyltransferase 3B IC50 = 41000.0 nM Inhibition of human recombinant DNMT3b2 CHEMBL1151876
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 25000.0 nM Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter CHEMBL2169812
Phenylethanolamine N-methyltransferase Ki = 28000.0 nM Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis CHEMBL4699623
Phenylethanolamine N-methyltransferase Kis = 58000.0 nM Non-competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as slope inhibition constant in presence of 5 uM PEA as substrate and AdoMet as co-substrate by Sigma-plot analysis CHEMBL4699623
Alpha-2a adrenergic receptor Ki = 1100000.0 nM Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay CHEMBL4699623
Unchecked Ratio Ki = 39.0 Selectivity index, ratio of Ki for alpha2 adrenergic receptor in Sprague-dawley rat to Ki for competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli in presence of PEA as substrate and AdoMet as co-substrate by Sigma-plot analysis CHEMBL4699623
Phenylethanolamine N-methyltransferase Kii = 37000.0 nM Non-competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as intercept inhibition constant in presence of 5 uM PEA as substrate and AdoMet as co-substrate by Sigma-plot analysis CHEMBL4699623
Unchecked Ratio IC50 = 0.46 Selectivity ratio of IC50 for human PNMT K57A mutant using PEA as substrate and AdoMet as co-substrate to IC50 for inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibitor dissociation constant in presence of 5 uM PEA as substrate and AdoMet as co-substrate CHEMBL4699623
Unchecked Ratio IC50 = 1.8 Selectivity ratio of IC50 for human PNMT E219A mutant using PEA as substrate and AdoMet as co-substrate to IC50 for inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibitor dissociation constant in presence of 5 uM PEA as substrate and AdoMet as co-substrate CHEMBL4699623
Unchecked Ratio IC50 = 35.0 Selectivity ratio of IC50 for human PNMT D158A mutant using PEA as substrate and AdoMet as co-substrate to IC50 for inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibitor dissociation constant in presence of 5 uM PEA as substrate and AdoMet as co-substrate CHEMBL4699623
Unchecked Ratio IC50 = 7.3 Selectivity ratio of IC50 for human PNMT C183A mutant using PEA as substrate and AdoMet as co-substrate to IC50 for inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibitor dissociation constant in presence of 5 uM PEA as substrate and AdoMet as co-substrate CHEMBL4699623