Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000583 2
Target name Tax id
Phenylethanolamine N-methyltransferase 10116.0
Histamine N-methyltransferase 10116.0
Catechol O-methyltransferase 10116.0
Acetylserotonin O-methyltransferase 10116.0
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)/t7-,8-,9+,11+,12-/m0/s1
InChI Key MZBVTOOFTWJQRK-XVPYXCLNSA-N
SMILES Nc1ncnc2c1ncn2[C@@H]1C[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Molecular Formula C15H22N6O4S
Functional Fragments
Base Ribose Phosphate
Base Structure
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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 Kis = 168.0 uM Inhibition of Sprague-Dawley rat liver catechol O-methyltransferase using 24 to 210 uM S-adenosylmethionine substrate CHEMBL3272184
Phenylethanolamine N-methyltransferase Kis = 7.59 uM Inhibition of bovine adrenal medulla phenylethanolamine N-methyltransferase using 24 to 210 uM S-adenosylmethionine substrate CHEMBL3272184
Histamine N-methyltransferase Kis = 59.8 uM Inhibition of guinea pig brain histamine N-methyltransferase using 24 to 210 uM S-adenosylmethionine substrate CHEMBL3272184
Acetylserotonin O-methyltransferase Kis = 51.8 uM Inhibition of bovine pineal gland hydroxyindole O-methyltransferase using 24 to 210 uM S-adenosylmethionine substrate CHEMBL3272184
Catechol O-methyltransferase Inhibition = 71.0 % Inhibition of Sprague-Dawley rat liver catechol O-methyltransferase using 1 mM S-adenosylmethionine substrate at 1.5 mM CHEMBL3272184