Table 2.
Structures, activity data and parameter used for the generation of QSAR Equation (3).
| ||||||
|---|---|---|---|---|---|---|
| Comp. | X | Y | n | (IC50)ex vivo (μM) a |
(IC50)HT-29 (μM) a |
Clog P b |
| 13 | =N+– | =CH– | 0 | 50 | 10 | − |
| 14 | =N+– | =CH– | 1 | 100 | 6.02 | −0.86 |
| 15 | =N+– | =CH– | 2 | 34 | 4 | −0.43 |
| 16 | =N+– | =CH– | 3 | 9 | 2.5 | 0.08 |
| 17 | =CH– | =N+– | 0 | >100 | ND c | −0.85 |
| 18 | =CH– | =N+– | 1 | 60 | 20 | −1.00 |
| 19 | =CH– | =N+– | 2 | 60 | 20 | −0.57 |
| 20 | =CH– | =N+– | 3 | 20 | 2 | −0.06 |
a All values are the mean of two independent determinations performed in duplicate. b Recombinant human ChoK was used as a target. c in vitro assay carried out on the HT-29 cell line. b Predicted by using the Ghose-Crippen modified atomic contribution system (ATOMIC5 option, ref. [67]) of the PALLAS 2.0 program [68]. c ND: Not determined.