Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000438 2
Target name Tax id
Phenylethanolamine N-methyltransferase 9913.0
Histamine N-methyltransferase 9913.0
Catechol O-methyltransferase 9913.0
382.446
Chemical Representations
InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)
InChI Key MZBVTOOFTWJQRK-UHFFFAOYSA-N
SMILES Nc1ncnc2c1ncn2C1CC(CSCCC(N)C(=O)O)C(O)C1O
Molecular Formula C15H22N6O4S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP -0.773 Computed by RDKit
Heavy Atom Count 26 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 173.400 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Catechol O-methyltransferase Inhibition = 9.0 % Inhibition of Catechol O-methyltransferase at 0.1 mM CHEMBL1122976
Catechol O-methyltransferase Inhibition = 10.0 % Inhibition of Catechol O-methyltransferase at 1.0 mM CHEMBL1122976
Phenylethanolamine N-methyltransferase Inhibition = 3.0 % Inhibition of PNMT at 0.1 mM CHEMBL1122976
Phenylethanolamine N-methyltransferase Inhibition = 25.0 % Inhibition of PNMT at 1.0 mM CHEMBL1122976
Histamine N-methyltransferase Inhibition = 64.0 % Inhibition of Histamine N-methyl-transferase at 0.1 mM CHEMBL1122976
Histamine N-methyltransferase Inhibition = 97.0 % Inhibition of Histamine N-methyl-transferase at 1.0 mM CHEMBL1122976
Phenylethanolamine N-methyltransferase Inhibition % Inhibition constant was evaluated against PNMT; ND is not determined CHEMBL1122976
Histamine N-methyltransferase Ki = 10400.0 nM Inhibition constant was evaluated against Histamine N-methyl-transferase CHEMBL1122976
Catechol O-methyltransferase Inhibition = 3.0 % Inhibition of Catechol O-methyltransferase at 0.1 mM CHEMBL1122976
Catechol O-methyltransferase Inhibition = 4.0 % Inhibition of Catechol O-methyltransferase at 1.0 mM CHEMBL1122976
Phenylethanolamine N-methyltransferase Inhibition = 61.0 % Inhibition of PNMT at 0.1 mM CHEMBL1122976
Phenylethanolamine N-methyltransferase Inhibition = 93.0 % Inhibition of PNMT at 1.0 mM CHEMBL1122976
Histamine N-methyltransferase Inhibition = 23.0 % Inhibition of Histamine N-methyl-transferase at 0.1 mM CHEMBL1122976
Histamine N-methyltransferase Inhibition = 64.0 % Inhibition of Histamine N-methyl-transferase at 1.0 mM CHEMBL1122976
Phenylethanolamine N-methyltransferase Ki = 7600.0 nM Inhibition constant was evaluated against PNMT CHEMBL1122976
Histamine N-methyltransferase Ki = 59800.0 nM Inhibition constant was evaluated against Histamine N-methyl-transferase CHEMBL1122976
Phenylethanolamine N-methyltransferase Ki = 7590.0 nM Inhibition constant was evaluated against PNMT CHEMBL1122976