Table 1.

Studied Compounds and their observed activities log IC50

No. R1 R2 IC50 Log

(obs) IC50
(obs)
1 3-fluoroanilinyl 3-morpholinopropan-1- 1.36 0.134
aminyl
2 3-chloroanilinyl 4-ethylpiperazin-1-yl 2.11 0.324
3 Morpholinyl 4-ethylpiperazin-1-yl 2.16 0.334
4 3-chloroanilinyl 4-methylpiperazin-1-yl 2.41 0.382
5 3-fluoroanilinyl 4-ethylpiperazin-1-yl 2.47 0.393
6 3,4-dimethoxyanilinyl 4-ethylpiperazin-1-yl 2.58 0.412
7 Morpholinyl 3-morpholinopropan-1- 2.76 0.441
aminyl
8 3-methoxyanilinyl 3-morpholinopropan-1- 2.98 0.474
aminyl
9 Morpholinyl 4-methylpiperazin-1-yl 3.22 0.508
10 4-methoxyanilinyl 3-morpholinopropan-1- 3.81 0.581
aminyl
11 3-chloroanilinyl 3-morpholinopropan-1- 3.82 0.582
aminyl
12 4-chloroanilinyl 4-ethylpiperazin-1-yl 4.14 0.617
13 3-methoxyanilinyl 4-methylpiperazin-1-yl 4.26 0.629
14 4-methoxyanilinyl 4-ethylpiperazin-1-yl 4.26 0.629
15 3,4-dimethoxyanilinyl 3-morpholinopropan-1- 4.58 0.661
aminyl
16 4-chloroanilinyl 3-morpholinopropan-1- 4.63 0.666
aminyl
17 3,4-dimethoxyanilinyl 4-methylpiperazin-1-yl 5.04 0.702
18 Morpholinyl 2-morpholinoethan-1- 5.87 0.769
aminyl
19 4-chloroanilinyl 4-methylpiperazin-1-yl 7.80 0.892
20 3-methoxyanilinyl 4-ethylpiperazin-1-yl 8.90 0.949
21 4-fluoroanilinyl 4-methylpiperazin-1-yl 8.97 0.953
22 4-fluoroanilinyl 2-morpholinoethan-1- 9.81 0.992
aminyl
23 4-fluoroanilinyl 4-ethylpiperazin-1-yl 11.11 1.046
24 1,2,3,4- 4-ethylpiperazin-1-yl 12.12 1.084
tetrahydroisoquinolin-
2(1H)-yl
25 1,2,3,4-tetrahydroquinolinyl 4-methylpiperazin-1-yl 12.64 1.102
26 1,2,3,4-tetrahydroquinolinyl 3-morpholinopropan-1- 14.70 1.167
aminyl
27 4-fluoroanilinyl 3-morpholinopropan-1- 15.82 1.199
aminyl
28 1,2,3,4-tetrahydroquinolinyl 2-morpholinoethan-1- 17.35 1.239
aminyl
29 1,2,3,4- 3-morpholinopropan-1- 20.32 1.308
tetrahydroisoquinolin- aminyl
2(1H)-yl
30 1,2,3,4-tetrahydroquinolinyl 4-ethylpiperazin-1-yl 20.84 1.319
31 3-fluoroanilinyl 4-methylpiperazin-1-yl 22.80 1.358
32 1,2,3,4- 4-methylpiperazin-1-yl 28.12 1.449
tetrahydroisoquinolin-
2(1H)-yl
33 3-chloroanilinyl 2-morpholinoethan-1- 30.60 1.486
aminyl
34 3-fluoroanilinyl 2-morpholinoethan-1- 40.02 1.602
aminyl
35 4-fluoroanilinyl piperidin-1-yl 41.75 1.621
36 1,2,3,4- 2-morpholinoethan-1- 45.21 1.655
tetrahydroisoquinolin- aminyl
2(1H)-yl
37 3-fluoroanilinyl piperidin-1-yl 128.74 2.110

Table 2.
Training Set
No. R1 R2 IC50 (obs) Log IC50
(obs)
1. 3-fluoroanilinyl 3-morpholinopropan-1- 1.36 0.134
aminyl
3. Morpholinyl 4-ethylpiperazin-1-yl 2.16 0.334
5. 3-fluoroanilinyl 4-ethylpiperazin-1-yl 2.47 0.393
7. Morpholinyl 3-morpholinopropan-1- 2.76 0.441
aminyl
9. Morpholinyl 4-methylpiperazin-1-yl 3.22 0.508
11. 3-chloroanilinyl 3-morpholinopropan-1- 3.82 0.582
aminyl
13. 3-methoxyanilinyl 4-methylpiperazin-1-yl 4.26 0.629
15. 3,4-dimethoxyanilinyl 3-morpholinopropan-1- 4.58 0.661
aminyl
17. 3,4-dimethoxyanilinyl 4-methylpiperazin-1-yl 5.04 0.702
19. 4-chloroanilinyl 4-methylpiperazin-1-yl 7.80 0.892
21. 4-fluoroanilinyl 4-methylpiperazin-1-yl 8.97 0.953
23 4-fluoroanilinyl 4-ethylpiperazin-1-yl 11.11 1.046
25. 1,2,3,4- 4-methylpiperazin-1-yl 12.64 1.102
tetrahydroquinolinyl
27. 4-fluoroanilinyl 3-morpholinopropan-1- 15.82 1.199
aminyl
29. 1,2,3,4- 3-morpholinopropan-1- 20.32 1.308
tetrahydroisoquinolin- aminyl
2(1H)-yl
31. 31 3-fluoroanilinyl 4- 22.80
methylpiperazin
-1-yl
33. 3-chloroanilinyl 2-morpholinoethan-1- 30.60 1.486
aminyl
35. 4-fluoroanilinyl piperidin-1-yl 41.75 1.621
37. 3-fluoroanilinyl piperidin-1-yl 128.74 2.110

Table 3.
Test Set
No. R1 R2 IC50 Log
(obs) IC50
(obs)
2 3-chloroanilinyl 4-ethylpiperazin-1-yl 2.11 0.324
4 3-chloroanilinyl 4-methylpiperazin-1-yl 2.41 0.382
6 3,4-dimethoxyanilinyl 4-ethylpiperazin-1-yl 2.58 0.412
8 3-methoxyanilinyl 3-morpholinopropan-1- 2.98 0.474
aminyl
10 4-methoxyanilinyl 3-morpholinopropan-1- 3.81 0.581
aminyl
12 4-chloroanilinyl 4-ethylpiperazin-1-yl 4.14 0.617
14 4-methoxyanilinyl 4-ethylpiperazin-1-yl 4.26 0.629
16 4-chloroanilinyl 3-morpholinopropan-1- 4.63 0.666
aminyl
18 Morpholinyl 2-morpholinoethan-1- 5.87 0.769
aminyl
20 3-methoxyanilinyl 4-ethylpiperazin-1-yl 8.90 0.949
22 4-fluoroanilinyl 2-morpholinoethan-1- 9.81 0.992
aminyl
24 1,2,3,4- 4-ethylpiperazin-1-yl 12.12 1.084
tetrahydroisoquinolin-
2(1H)-yl
26 1,2,3,4-tetrahydroquinolinyl 3-morpholinopropan-1- 14.70 1.167
aminyl
28 1,2,3,4-tetrahydroquinolinyl 2-morpholinoethan-1- 17.35 1.239
aminyl
30 1,2,3,4-tetrahydroquinolinyl 4-ethylpiperazin-1-yl 20.84 1.319
32 1,2,3,4- 4-methylpiperazin-1-yl 28.12 1.449
tetrahydroisoquinolin-
2(1H)-yl
34 3-fluoroanilinyl 2-morpholinoethan-1- 40.02 1.602
aminyl
36 1,2,3,4- 2-morpholinoethan-1- 45.21 1.655
tetrahydroisoquinolin- aminyl
2(1H)-yl