Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000066 2
Target name Tax id
Phenylethanolamine N-methyltransferase
Histamine N-methyltransferase
Catechol O-methyltransferase
Acetylserotonin O-methyltransferase
386.434
Chemical Representations
InChI InChI=1S/C14H22N6O5S/c15-9(14(23)24)1-2-26-5-8(3-21)25-10(4-22)20-7-19-11-12(16)17-6-18-13(11)20/h6-10,21-22H,1-5,15H2,(H,23,24)(H2,16,17,18)/t8-,9+,10+/m0/s1
InChI Key XQLFDQXZBIWRON-IVZWLZJFSA-N
SMILES Nc1ncnc2c1ncn2[C@@H](CO)O[C@@H](CO)CSCC[C@@H](N)C(=O)O
Molecular Formula C14H22N6O5S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -1.188 Computed by RDKit
Heavy Atom Count 26 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 11 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 = 0.0 % Inhibition of Sprague-Dawley rat liver COMT at 0.2 mM by radiochemical technique CHEMBL3244179
Phenylethanolamine N-methyltransferase Inhibition = 8.0 % 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 = 9.0 % Inhibition of bovine pineal gland HIOMT at 0.2 mM by radiochemical technique CHEMBL3244179
Catechol O-methyltransferase Inhibition = 26.0 % Inhibition of Sprague-Dawley rat liver COMT at 2 mM by radiochemical technique CHEMBL3244179
Phenylethanolamine N-methyltransferase Inhibition = 16.0 % Inhibition of bovine adrenal medulla PNMT at 2 mM by radiochemical technique CHEMBL3244179
Histamine N-methyltransferase Inhibition = 19.0 % Inhibition of guinea pig HMT at 2 mM by radiochemical technique CHEMBL3244179
Acetylserotonin O-methyltransferase Inhibition = 26.0 % Inhibition of bovine pineal gland HIOMT at 2 mM by radiochemical technique CHEMBL3244179
No relevant target Rf = 0.65 Retardation factor, Rf of the compound on silica gel GF containing 5% Na2HPO4 by chromatography CHEMBL3244179
No relevant target Rf = 0.72 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