Table 3.
Compounds 21 and 22: structures, biological effects and parameter values.
| ||||||
|---|---|---|---|---|---|---|
| Comp. | R4 | (IC50)ex vivo (μM) a |
(IC50)HT-29 (μM) a |
σR b | clog P c | πR4 d |
| 21 | –NH2 | 10.0 | 2.00 | −0.80 | −2.13 | −1.23 |
| 22 | –NHCOBut | 10.5 | 4.74 | −0.35 e | 1.40 | 2.18 |
a All values are the mean of two independent determinations performed in duplicate. b Recombinant human ChoK from yeast was used as a target. c in vitro assay carried out on the HT-29 cell line. b σR: Electronic parameter for resonance effects (ref. [69]). c Predicted by using the Ghose-Crippen modified atomic contribution system (ATOMIC5 option, ref. [67]) of the PALLAS 2.0 program [68]. d πR4 = clog PR4 − clog PH; clog P values have been calculated using the CDR option of the PALLAS 2.0 program. e We have used the acetamido value instead of the pivaloylamino group σR value because the latter value was unavailable (ref. [69]).