Table 3.
Results of CoMSIA models using combinations of the five field descriptors.
| ||||||
|---|---|---|---|---|---|---|
|
| ||||||
| No. | Substituents | Predicted pGI50 | ||||
| R1 | R2 | R3 | R4 | CoMFA | CoMSIA | |
| 20 | NO2 | NH2 | H | OCH3 | 8.145 | 8.195 |
| 20-1 | CN | NH2 | H | OCH3 | 8.505 | 8.479 |
| 20-2 | CN | NH2 | OCH3 | OCH3 | 8.134 | 8.065 |
| 20-3 | CN | NH2 | methylenedioxy | 8.470 | 8.467 | |
| 20-4 | NO2 |
|
OCH3 | OCH3 | 8.599 | 8.557 |
| 20-5 | NO2 |
|
methylenedioxy | 8.657 | 8.701 | |
| 20-6 | CN |
|
OCH3 | OCH3 | 8.878 | 8.770 |
| 20-7 | CN |
|
methylenedioxy | 9.029 | 8.914 | |
| 20-8 | CN |
|
OCH3 | OCH3 | 8.348 | 8.430 |
| 20-9 | NO2 |
|
OCH3 | OCH3 | 8.679 | 8.664 |
| 20-10 | CN |
|
OCH3 | OCH3 | 8.889 | 8.791 |
| 20-11 | CN |
|
OCH3 | OCH3 | 8.320 | 8.341 |
| 20-12 | CN |
|
OCH3 | OCH3 | 8.903 | 8.911 |
| 20-13 | CN |
|
methylenedioxy | 8.303 | 8.295 | |
| 20-14 | NO2 |
|
methylenedioxy | 8.420 | 8.342 | |
| 20-15 | CN |
|
OCH3 | OCH3 | 8.776 | 8.808 |