Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000607 2
Target name Tax id
Phenylethanolamine N-methyltransferase
Histamine N-methyltransferase
Catechol O-methyltransferase
Acetylserotonin O-methyltransferase
401.469
Chemical Representations
InChI InChI=1S/C15H24N6O5S/c1-27(3-2-10(16)15(24)25)6-9(4-22)26-11(5-23)21-8-20-12-13(17)18-7-19-14(12)21/h7-11,22-23H,2-6,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t9-,10+,11+,27?/m0/s1
InChI Key ZEAKMTWTOJYNSV-AGOMJZFLSA-O
SMILES C[S+](CC[C@@H](N)C(=O)O)C[C@H](CO)O[C@H](CO)n1cnc2c(N)ncnc21
Molecular Formula C15H25N6O5S+
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -1.673 Computed by RDKit
Heavy Atom Count 27 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 11 Computed by RDKit
Topological Polar Surface Area 182.630 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Catechol O-methyltransferase Inhibition = 7.0 % Inhibition of Sprague-Dawley rat liver COMT at 0.2 mM by radiochemical technique CHEMBL3244179
Phenylethanolamine N-methyltransferase Inhibition = 1.0 % Inhibition of bovine adrenal medulla PNMT at 0.2 mM by radiochemical technique CHEMBL3244179
Histamine N-methyltransferase Inhibition = 0.0 % Inhibition of guinea pig HMT at 0.2 mM by radiochemical technique CHEMBL3244179
Acetylserotonin O-methyltransferase Inhibition = 0.0 % Inhibition of bovine pineal gland HIOMT at 0.2 mM by radiochemical technique CHEMBL3244179
Catechol O-methyltransferase Inhibition = 14.0 % Inhibition of Sprague-Dawley rat liver COMT at 2 mM by radiochemical technique CHEMBL3244179
Phenylethanolamine N-methyltransferase Inhibition = 21.0 % Inhibition of bovine adrenal medulla PNMT at 2 mM by radiochemical technique CHEMBL3244179
Histamine N-methyltransferase Inhibition = 0.0 % Inhibition of guinea pig HMT at 2 mM by radiochemical technique CHEMBL3244179
Acetylserotonin O-methyltransferase Inhibition = 8.0 % Inhibition of bovine pineal gland HIOMT at 2 mM by radiochemical technique CHEMBL3244179
No relevant target Rf = 0.46 Retardation factor, Rf of the compound on silica gel GF containing 5% Na2HPO4 by chromatography CHEMBL3244179
No relevant target Rf = 0.11 Retardation factor, Rf of the compound on silica gel GF containing EtOH-HOAc-H2O (20:2:2)/0.1 M phosphate buffer at 7.4 by chromatography CHEMBL3244179