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. 2019 Jan 31;7:e6283. doi: 10.7717/peerj.6283

Table 2. External validation set of nipecotic acid derivatives of hGAT1 inhibitors.

graphic file with name peerj-07-6283-i005.jpg
Validation set compound # (VSC) n R1 R2 IC50 µM −log IC50 Predicted −log IC50 Residual value
VSC_1 1 H H 0.10 1.00 0.24 0.75
VSC_2 1 F H 0.07 1.12 0.33 0.78
VSC_3 1 CH3 CH3 0.20 0.68 −0.06 0.74
VSC_4 1 CH3 Cl 0.15 0.80 0.49 0.30
VSC_5 2 Cl H 1.58 −0.20 0.33 −0.53
VSC_6 2 F H 2.75 −0.44 0.26 −0.70
VSC_7 2 CH3 H 1.28 −0.11 0.13 −0.24
VSC_8 2 H Cl 3.38 −0.53 −0.04 −0.48
VSC_9 2 Cl Cl 0.93 0.03 −0.19 0.22
VSC_10 2 F F 1.99 −0.30 −0.38 0.08
VSC_11 2 Cl F 0.97 0.01 −0.06 0.07
VSC_12 2 CH3 Cl 0.97 0.01 0.20 −0.19
VSC_13 2 CH3 F 1.31 −0.12 0.19 −0.31
VSC_14 2 H H 3.80 −0.58 0.37 −0.95
VSC_15 2 CH3 CH3 3.46 −0.54 0.40 −0.94