Using Topomer Comparative Molecular Field Analysis to Elucidate Activity Differences of Aminomethylenethiophene Derivatives as Lysyl Oxidase Inhibitors: Implications for Rational Design of Antimetastatic Agents for Cancer Therapy

Table 1

Molecular structures, experimentally recorded, and theoretically predicted anti-LOX potency of the substituted aminomethylenethiophene.

Number	R	LOX; −log (IC50)
		Experimental	Predicted
1^t		−1.2788	−0.78
2		−1.8513	−1.5
3		−1.4624	−1.3
4		−1.0792	−1.14
5		−0.5052	−0.66
6		−0.5798	−0.64
7		−0.2788	−0.25
8^t		−0.4150	−0.21
9		−1.3522	−1.49
10		−1.0434	−0.84
11^t		−0.4914	−0.46
12		−0.3222	−0.09
13		0.0315	−0.02
14		−0.3222	−0.63
15		−0.2305	−0.21
16		−0.3617	−0.37
17		−0.0394	−0.41
18^t		−0.8062	−0.12
19		−0.6721	−0.33
20		0.1612	0.21
21		−0.4472	−0.64
22		0.5850	0.39
23		0.4089	0.67
24^t		−0.1461	−0.19
25		0.0362	0.04
26^t		0.2147	0.15
27		0.3768	0.52
28^t		−0.2553	0.28
29		0.5376	0.50
30		0.3468	0.23
31		0.2291	0.28
32		0.1427	0.05
33^t		−0.2305	0.39
34		−0.0792	0.03
35		−0.2788	−0.14
36^t		−0.3979	−0.34
37		−0.2305	−0.26
38		−0.1903	−0.12
39		0.0458	−0.16
40		−0.0414	−0.24
41		−0.5682	−0.50
42^t		−0.8129	−0.07
43		0.1337	0.09
44		0.0942	0.17
45		0.0915	0.13

^tTest set compound.