BORIS GUZMÁN FERNÁNDEZ & col
516
Tabla1.-‐
Estructura química, actividad experimental (CI50 (μM) ), valor de los descriptores
presentes en FD así como la clasificación obtenida para cada compuesto analizado en base a la
función discriminante seleccionada.
Compuesto Sustituyente
CI
50
exp
a
4
χ
pc
G
2
v
J
5
Clas
exp
Prob(act)
b
FD
b
Clas
calc
b
1-aril-4-nitro-2H-imidazoles monosustituidos en el anillo benzénico
1
H
4.49
1.0739 3.6631 0.0396
A
0.994
5.10
A
2
2-F
2.85
1.3700 4.1082 0.0553
A
0.476
-0.09
I
3
3-F
0.72
1.2460 3.7370 0.0407
A
0.998
6.01
A
4
4-F
2.53
1.2663 3.9592 0.0447
A
0.981
3.92
A
5
2-Cl
n.a.
1.3700 4.3677 0.0553
I
0.319
-0.76
I
6
3-Cl
0.72
1.2460 3.9965 0.0407
A
0.995
5.35
A
7
4-Cl
0.72
1.2663 4.2187 0.0447
A
0.963
3.26
A
8
2-Br
n.a.
1.3700 4.4310 0.0553
I
0.285
-0.92
I
9
3-Br
0.9
1.2460 4.0598 0.0407
A
0.994
5.19
A
10
4-Br
0.97
1.2663 4.2820 0.0447
A
0.957
3.10
A
11
3-NO
2
0.77
1.6959 4.1582 0.0512
A
0.990
4.56
A
12
3-CF
3
1.45
2.2723 5.2190 0.0621
A
0.924
2.51
A
13
4-CF
3
0.7
2.2861 5.4413 0.0621
A
0.888
2.07
A
14
2-CF
3
O
20.76
1.8537 4.1339 0.0789
I
0.003
-5.84
I
15
3-CF
3
O
1.76
1.7827 3.7626 0.0614
A
0.882
2.01
A
16
4-CF
3
O
0.16
1.7992 3.9848 0.0614
A
0.832
1.60
A
17
3-Me
1.82
1.2460 4.9965 0.0407
A
0.942
2.80
A
18
4-Me
11.96
1.2663 5.2187 0.0447
I
0.670
0.71
A
19
3-MeO
1.92
1.3113 4.0190 0.0463
A
0.970
3.48
A
20
4-MeO
3.19
1.3278 4.2412 0.0500
A
0.812
1.47
A
21
4-CO
2
Bu
28.03
1.5207 7.8516 0.0583
I
0.000
-9.54
I
1-aril-4-nitro-2H-imidazoles disustituidos en el anillo benzénico
22
2,3-diF
2.18
1.7549 4.4043 0.0554
A
0.937
2.71
A
23
2,4-diF
n.a.
1.5384 4.1821 0.0591
I
0.419
-0.33
I
24
2,5-diF
1.64
1.5431 4.1821 0.0554
A
0.788
1.31
A
25
2,6-diF
n.a.
1.6255 4.3311 0.0690
I
0.015
-4.19
I
26
3,4-diF
0.76
1.6773 4.2552 0.0454
A
0.999
6.66
A
27
3,5-diF
0.49
1.3923 3.5886 0.0417
A
0.999
7.32
A
28
2,3-diCl
1.9
1.7549 4.9233 0.0554
A
0.799
1.38
A
29
2,4-diCl
n.a.
1.5384 4.7011 0.0591
I
0.161
-1.65
I
30
2,5-diCl
n.a.
1.5431 4.7011 0.0554
I
0.497
-0.01
I
31
3,4-diCl
0.1
1.6773 4.7742 0.0454
A
0.995
5.33
A
32
3,5-diCl
0.7
1.3923 4.1076 0.0417
A
0.998
5.99
A
33
3-Cl-4-F
0.7
1.6773 4.5147 0.0454
A
0.998
6.00
A
34
2-Br-4-Me
n.a.
1.5384 5.7644 0.0591
I
0.013
-4.36
I
35
3-Me-4-Br
0.99
1.6773 5.8375 0.0454
A
0.932
2.62
A
36
3-Br-4-Me
1.99
1.6773 5.8375 0.0454
A
0.932
2.62
A
37
2,4-diMe
n.a.
1.5384 6.7011 0.0591
I
0.001
-6.75
I
38
3,4-diMe
2.12
1.6773 6.7742 0.0454
A
0.557
0.23
A
39
2,4-diMeO
n.a.
1.6114 4.7461 0.0733
I
0.001
-7.24
I
