Table 3 Activity of dual ligand designs 10–12 on the targets of interest

From: Automated design of multi-target ligands by generative deep learning

ID

Structure

In vitro biol. activity

10

AT1: inactive

sEH: IC50 = 0.02 µM

11

FFAR1: inactive

sEH: IC50 = 0.061 µM

12

FFAR1: EC50 = 8.5 µM

AT1: inactive

  1. The dual AT1/sEH (10), FFAR1/sEH (11) and FFAR1/AT1 (12) ligand designs modulated only one of the targets of interest. Data are the mean; n ≥ 3.
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