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Table 9 Chemical structures, Enamine codes, and inhibition percentages at given concentrations of the 30 compounds tested against both the acetylcholinesterase and thrombin assays

From: Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Enamine code and structure Predicted targeta Acetylcholinesterase assay/compound concentration (μM) Thrombin assay/compound concentration (μM)
25 10 2.5 1 100 50 25 10
A 48% 3% 0% 0%
A 31% 0% 4% 0%
A 0%b 0% 0%
A 21% 0% 0% 0%
A 27% 0% 6% 5%
A 1%b 0% 0%
A 18% 0% 0% 0%
A 0% 0% 0% 0%
A 25% (5 μM) 8% 0%
A 0% 0% 0% 0%
A 75% 60% 0% 0%
A 22% 7% 0% 0%
A 4% 1% 0% 0%
A 41% 14% 0% 0%
A 44% 14% 9% 2% 0%
A 1% 2% 0% 0%
A 8% (5 μM) 0% 0% 0%
A 0% 0% 4% 0%
A 0% 0% 0% 0% 0%
A 11% 0% 0%
A 82% 51% (0.25 μM) 0% 0%
A 31% 16% 0% 0% 0
A 32% 11% 0% 0% 0%
A 10% 0%
A 35% 7% 6% 0%
T 48% 19% 7% 0%
T 31% 8% 0% 0%
T 23% 0% 0% 0%
T 0% 4% 0%
T 0% 0% 0% 0%
  1. For each compound, the highest concentration for measurement was determined by the solubility of the compound
  2. aPredicted target: ‘A’ stands for acetylcholinesterase, ‘T’ for thrombin
  3. bThese compounds could not be tested at higher concentrations due to poor solubility in the acetylcholinesterase buffer solution