Table 2.

The Functionalities, K_i Values, and Selectivity (Both Experimentally Determined and Projected) for the 18 Individual Compounds Synthesized Based on the Data Generated from the Screening of 1169 are Shown^a

^aThe functionalities correspond to the core scaffold shown in Table 1. The activity data is presented as a K_i (µM) for each individual compound against each of the two targets. The experimental selectivity is the value obtained from (K_i α3β4 - K_i α4β2)/(K_i α4β2). The projected relative selectivity value is generated from using only library 1169 data as described in the Materials and Methods section. The K_i values are further color coded using a three-color scale: red (most active), white, blue (least active). The fold selectivity values are also color coded using a three-color scale: green (more selective for α4β2), yellow, red (less selective for α4β2). A value of 0 for fold selectivity means a sample produced the same activity in both receptors. Note the strong correlation between the experimental and projected selectivity values (R² = 0.831), also shown in Figure 3.