Table 4 Novel target selectivity predictions for three existing drugs

From: Relating protein pharmacology by ligand chemistry

Query Rank Size Activity class E-value Max Tc
Methadonea 1 188 Antimuscarinic 4.45×10−50 0.77
  2 266 Muscarinic M3 antagonist 1.22×10−11 0.67
  3 68 Opioid agonist 1.84 0.61
  4 1485 NMDA receptor antagonist 9.04 0.67
  5 975 Muscarinic (M1) agonist 61.9 0.60
  6 717 Cyclooxygenase inhibitor 12.1 0.61
Emetine 1 277 Adrenergic (α2) blocker 4.34×10−118 0.85
  2 564 Dipeptidyl aminopeptidase IV inhibitor 6.50×10−17 0.94
  3 180 Dopamine (D1) antagonist 1.23×10−10 0.74
  4 1820 Substance P antagonist 25.8 0.64
  5 288 Dopamine (D3) antagonist 179 0.61
  6 212 Neurokinin NK3 antagonist 2.76×104 0.60
Loperamide 1 462 Neurokinin NK2 antagonist 1.55×10−20 0.75
  2 1820 Substance P antagonist 2.12×10−15 0.75
  3 212 Neurokinin NK3 antagonist 2.63×10−14 0.66
  4 518 Adrenergic (α1) blocker 1.64×10−10 0.72
  5 583 Protein kinase C inhibitor 1.45×10−1 0.63
  6 266 Muscarinic M3 antagonist 2.42 0.59
  1. No query compound was already present in the reference 246 MDDR activity classes, and thus the Tc 1.0 (identity) column is omitted.
  2. aAlthough methadone was compared as a set of analogs, only the structure for methadone itself is displayed for clarity.