ETM-ANN Approach Application for Thiobenzamide and Quinolizidine Derivatives

Table 1

A list of chemical molecules under investigation.

No	X	R1	R2	R3	R4	R5	Activity,
							EC50 (𝜇g/mL)
Skeleton I
1	O	OH	Cl	H	H	H	0.06
2	S	H	Cl	H	H	H	NA
3	S	H	H	H	H	H	NA
4	S	Me	H	H	H	H	NA
5	S	H	Me	H	H	H	NA
6	S	H	F	H	H	H	NA
7	S	H	CF3	H	H	H	NA
8	S	H	H	Me	H	H	NA
9	S	Me	H	Me	H	H	NA
10	S	Me	H	H	Me	H	NA
11	S	H	Me	H	Me	H	NA
12	S	OMe	H	H	H	H	NA
13	O	OH	H	H	H	H	0.05
14	S	OH	H	H	H	H	4.5
15	O	OH	H	H	Me	H	0.03
16	S	OH	H	H	Me	H	0.4
17	S	OH	H	H	Cl	H	0.9
Skeleton II
18	O	OH	H	H	Cl	H	0.2
19	S	H	Cl	H	H	H	0.02
20	S	H	H	H	H	H	0.05
21	S	Me	H	H	H	H	0.065±0.035
22	S	H	Me	H	H	H	0.015±0.007
23	S	H	F	H	H	H	0.038
24	S	H	CF3	H	H	H	0.09
25	S	H	H	Me	H	H	NA
26	S	Me	H	Me	H	H	0.15
27	S	Me	H	H	Me	H	0.023±0.011
28	S	H	Me	H	Me	H	0.03±0.07
29	S	OMe	H	H	H	H	1.0
30	O	OH	H	H	H	H	25
31	S	OH	H	H	H	H	2
32	O	OH	H	H	Me	H	0.15±0.071
33	S	OH	H	H	Me	H	0.5
34	S	OH	H	H	Cl	H	1.8
35	S	H	CN	H	H	H	2.5
36	S	H	NO2	H	H	H	NA
37	S	H	CO2Me	H	H	H	NA
Skeleton III
38	O	OH	H	NH2	Cl	H	1–3
39	O	OMe	H	NH2	Cl	H	NA
40	O	H	H	NH2	Cl	H	NA
41	O	OH	H	H	H	H	1.6–3.1
42	O	OH	H	NH2	H	H	NA
43	O	OH	H	H	F	H	0.4–0.8
44	O	OH	H	H	Cl	H	0.8
45	O	OH	H	H	Br	H	0.8
46	O	OH	H	H	Me	H	0.2-0.3
47	O	OH	H	H	OMe	H	0.6
Skeleton III
48	O	OH	H	H	OH	H	NA
49	O	OH	H	H	CF3	H	NA
50	O	OH	H	H	CH=CH2	H	2
51	O	OH	H	H	N3	H	0.5
52	O	OH	H	H	tert-Bu	H	NA
53	O	OH	H	H	Ph	H	NA
54	O	OH	H	H	PhCO	H	NA
55	O	OH	H	CH3	H	H	4
56	O	OH	H	N3	Cl	H	NA
57	O	OH	H	–CH=CH–CH=CH–		H	NA
58	O	OH	H	H	–CH=CH–CH=CH–		NA
59	O	OH	H	–(Me)2–CCH2CH2C–(Me)2		H	NA
60	O	OH	CH3	H	H	H	8
61	O	OH	Cl	H	Cl	H	10–20
62	O	OH	OH	H	H	H	NA
63	O	OH	H	H	H	F	10
64	O	NH2	H	H	H	H	5–10
65	O	CH3CONH	H	H	H	H	NA

NA, not active.