Research Article
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 (g/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 | | 22 | S | H | Me | H | H | H | | 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 | | 28 | S | H | Me | H | Me | H | | 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 | | 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.
|