Table 1.
ID | R1 | R2 | R3 |
Glide XP Score |
PA14 Remaining Activity % * | PAO1-L Remaining Activity % * |
IC50 PA14 µM * |
IC50 PAO1-L
µM * |
Ia | -H | -Cl | 4-H | −9.856 | 18.7 ± 1.98 | 25.8 ± 1.17 | 2.3 ± 0.51 | 12.4 ± 1.79 |
Ib | -H | -Cl | 4-Me | −5.179 | 78.4 ± 6.51 | 77.0 ± 2.25 | ||
Ic | -H | -Cl | 4-OMe | −6.984 | 101.8 ± 11.67 | 100.3 ± 8.46 | ||
Id | -H | -Cl | 3,4,5-OMe | −7.265 | 109.9 ± 14.98 | 130.3 ± 5.04 | ||
Ie | -H | -Cl | 4-F | −5.24 | 70.4 ± 6.53 | 40.6 ± 3.71 | ||
Ig | -H | -Cl | 4-Br | −6.34 | 94.8 ± 8.91 | 88.1 ± 6.05 | ||
Ih | -H | -Cl | 3,4-Methy-lenedioxy | −4.056 | 85.8 ± 9.42 | 49.9 ± 12.01 | ||
Ii | -H | -CF3 | 4-H | −8.087 | 16.6 ± 1.3 | 15.6 ± 2.53 | 5.0 ± 0.82 | 5.1 ± 0.32 |
Ij | -H | -CF3 | 4-Me | −6.868 | 84.9 ± 8.17 | 93.7 ± 6.15 | ||
Ik | -H | -CF3 | 4-OMe | −4.867 | 99.7 ± 9.37 | 78.6 ± 5.75 | ||
Il | -H | -CF3 | 3,4,5-OMe | −2.219 | 106 ± 15.27 | 85.8 ± 2.39 | ||
Im | -H | -CF3 | 4-F | −7.118 | 74.9 ± 8.28 | 65.1 ± 4.89 | - | |
In | -H | -CF3 | 4-Cl | −6.044 | 93.6 ± 4.45 | 61.8 ± 3.97 | ||
Io | -H | -CF3 | 4-Br | −6.390 | 80.6 ± 6.26 | 68.5 ± 3.43 | ||
Ip | -H | -CF3 | 3,4-Methy-lenedioxy | −6.099 | 81.4 ± 9.36 | 84.3 ± 5.48 | ||
IIa | -Me | -Cl | 4-H | −8.918 | 19.7 ± 1.9 | 31.6 ± 6.60 | 4.0 ± 1.62 | 1.6 ± 0.29 |
IIb | -Me | -Cl | 4-Me | −5.0855 | 96.2 ± 4.34 | 59.5 ± 1.86 | ||
IIc | -Me | -Cl | 4-OMe | −6.58033 | 114.9 ± 2.13 | 120.3 ± 8.28 | ||
IId | -Me | -Cl | 3,4,5-OMe | −6.5015 | 110.4 ± 1.6 | 127.3 ± 9.69 | ||
IIe | -Me | -Cl | 4-F | −7.1105 | 120.4 ± 1.59 | 82.6 ± 22.73 | ||
IIf | -Me | -Cl | 4-Cl | −7.732 | 102.6 ± 4.91 | 90.2 ± 3.84 | ||
IIg | -Me | -Cl | 4-Br | −4.9555 | 108.6 ± 2.79 | 63.7 ± 5.01 | ||
IIh | -Me | -Cl | 3,4-Methy-lenedioxy | −4.13 | 115.4 ± 6.02 | 65.8 ± 5.63 | ||
IIi | -Me | -CF3 | 4-H | −8.5165 | 16.8 ± 1.01 | 26.1 ± 0.99 | 4.9 ± 0.30 | 5.14 ± 0.60 |
IIj | -Me | -CF3 | 4-Me | −5.371 | 108.2 ± 6.05 | 97.3 ± 6.46 | ||
IIk | -Me | -CF3 | 4-OMe | −6.799 | 118.1 ± 5.97 | 66.7 ± 0.42 | ||
IIl | -Me | -CF3 | 3,4,5-OMe | −7.006 | 102.9 ± 4.84 | 86.1 ± 2.39 | ||
IIm | -Me | -CF3 | 4-F | −3.578 | 99.9 ± 3.17 | 90.2 ± 4.40 | ||
IIn | -Me | -CF3 | 4-Cl | −5.533 | 98.1 ± 11.38 | 97.8 ± 5.52 | ||
IIo | -Me | -CF3 | 4-Br | −7.5535 | 95.6 ± 9.58 | 80.8 ± 5.06 | ||
IIp | -Me | -CF3 | 3,4-Methylenedioxy | −6.8975 | 99.6 ± 4.09 | 71.6 ± 5.07 |
* Values are reported as Mean ± SD of n = 3 replicates.