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Table 6 Experimental and predicted activities (pIC50) of the imidazolopiperazine derivatives as anti-malarial structures against 3D7 and W2

From: Quantitative structure–activity relationship to predict the anti-malarial activity in a set of new imidazolopiperazines based on artificial neural networks

Compound number 3D7 Compound number W2
pIC50
(exp)
pIC50
(pred)
Residual pIC50
(exp)
pIC50
(pred)
Residual
1 6.201 6.309 − 0.108 1 6.013 5.959 0.054
2 5.629 6.269 − 0.640 2 5.567 5.527 0.040
3 5.936 5.990 − 0.054 3 5.924 5.890 0.034
4 7 6.996 0.004 4a 4.258 3.901 0.357
5 5.699 5.711 − 0.012 5 5.757 5.620 0.137
6 6.699 6.695 0.004 6 6.638 6.624 0.014
7 6.155 6.269 − 0.114 7a 6.125 6.629 − 0.504
8 6.046 6.035 0.011 8 6.194 6.413 − 0.219
9 6.523 6.269 0.254 9 6.62 6.519 0.101
10 6.699 6.269 0.430 10b 6.602 6.389 0.213
11b 5.959 6.269 − 0.310 11 5.917 5.885 0.032
12b 6.155 6.269 − 0.114 12 6.229 6.164 0.065
13 5.699 5.677 0.022 13 5.775 5.709 0.066
14 5.18 5.192 − 0.012 14 5.36 5.369 − 0.009
15a 4.644 4.252 0.392 15b 4.769 4.600 0.169
16 4.503 4.252 0.251 16b 4.474 3.809 0.665
17a 7 6.965 0.035 17 6.523 6.550 − 0.027
18b 4.857 4.387 0.470 18 4.891 4.946 − 0.055
19 6.222 6.296 − 0.074 19 6.301 5.910 0.391
20 4.017 4.252 − 0.235 20 4.223 4.251 − 0.028
21 4.85 4.858 − 0.008 21 4.479 4.451 0.028
22 6.301 6.270 0.031 22a 6.469 6.369 0.100
23 6.301 6.269 0.032 23 6.149 6.091 0.058
24 7 6.971 0.029 24a 6.886 5.950 0.936
25 6.699 6.698 0.001 25b 6.62 5.130 1.490
26 7 6.987 0.013 26a 7.046 6.614 0.432
27b 6.523 7.278 − 0.755 27 6.62 6.485 0.135
28a 6.523 6.528 − 0.005 28 6.638 6.357 0.281
29a 6.357 6.269 0.088 29 6.444 6.240 0.204
30 7.523 7.526 − 0.003 30b 7.398 6.414 0.984
31 6.398 6.269 0.129 31 6.284 6.251 0.033
32a 5.959 6.268 − 0.309 32 6.046 6.095 − 0.049
33b 5.658 6.269 − 0.611 33 5.613 6.176 − 0.563
  1. aThe selected molecules as the validation data set
  2. bThe selected molecules as the test data set