Table 4 Structure–activity relationship for PCB chemotype.
Molecule | Structure | MIC1 (µM) | human Clint2 (L/hr/kg) | clogP | TPSA (Å2) |
|---|---|---|---|---|---|
PCB-1 |
| 6.9 ± 1.7 | 79.7 | 4.73 | 38.3 |
PCB-2 |
| 3.4 ± 0.6 | 25.6 | 5.35 | 49.3 |
PCB-3 |
| > 20 | 12.5 | 3.66 | 58.6 |
PCB-4 |
| 12 ± 2.6 | 52.1 | 3.74 | 47.6 |
PCB-5 |
| 4.9 ± 1.7 | 236 | 4.89 | 29.1 |
PCB-6 |
| 5.4 ± 0.3 | 35.6 | 4.89 | 29.1 |
PCB-7 |
| 3.7 ± 2.7 | 270 | 5 | 29.1 |
PCB-8 |
| > 20 | 69.7 | 3.14 | 41.5 |
PCB-9 |
| 6.9 ± 2.9 | 273 | 5.43 | 29.1 |
PCB-10 |
| 9.3 ± 1.0 | 14.4 | 5.02 | 54.9 |
PCB-11 |
| > 20 | 9.66 | 2.75 | 67.8 |
PCB-12 |
| 7.3 ± 0.3 | 47.3 | 4.11 | 46.2 |
PCB-13 |
| > 20 | 266 | 5.29 | 34.0 |
PCB-14 |
| > 20 | 447 | 5.11 | 20.3 |
PCB-15 |
| 9.7 ± 6.7 | 559 | 5.49 | 29.1 |
PCB-16 |
| 5.0 ± 1.6 | 552 | 5.49 | 29.1 |
PCB-17 |
| 1.8 ± 0.7 | 673 | 5.49 | 29.1 |
PCB-18 |
| 13 ± 5.0 | 1690 | 6.1 | 29.1 |
PCB-19 |
| 2.3 ± 0.7 | 235 | 5.03 | 29.1 |
PCB-20 |
| 5.5 ± 2.1 | 263 | 5.03 | 29.1 |
PCB-21 |
| 2.0 ± 0.5 | 813 | 5.66 | 29.1 |
PCB-22 |
| 5.7 ± 2.8 | 975 | 5.77 | 29.1 |
PCB-23 |
| 1.3 ± 0.5 | 391 | 5.4 | 29.1 |
PCB-24 |
| 15 ± 3.7 | 263 | 4.38 | 29.1 |
PCB-25 |
| 12 ± 2.8 | 20 | 3.51 | 38.33 |
PCB-26 |
| 2.8 ± 0.1 | 149 | 4.87 | 38.33 |
PCB-27 |
| 3.6 ± 1.3 | 1680 | 6.21 | 38.33 |
PCB-28 |
| 9.1 ± 0.8 | 13.9 | 3.62 | 38.33 |
PCB-29 |
| 0.45 ± 0.01 | 883 | 5.51 | 29.1 |
PCB-30 |
| 0.99 ± 0.30 | 121 | 5.14 | 29.1 |
PCB-31 |
| 0.94 ± 0.23 | 7.67 | 5.5 | 49.3 |
