AbstractA 3D‐QSAR study of celebrex‐based compounds of PDK1 inhibitors using comparative molecular field analysis (CoMFA) was carried out. The structures of the compounds were obtained using quantum chemistry calculation. CoMFA calculations for a number of grouped subsets of compounds gave q2values of correlation in the range from 0 to 0.8. The low q2values should be mainly due to the narrow span of biological activity. Calculations for several subsets of 11–13 compounds gave high q2values, with 0.5–0.8. Factors affecting the results of the calculations are discussed. Calculated results with high q2values suggest that further chemical modifications of the compounds could lead to enhanced activity and could be an aid in the design of celebrex‐based can