To investigate the potential cytotoxicity of copper(II)-based complexes, three coordination compounds with heterocyclic ligands, Cu(pbmbt)Cl 2 (CH 3 OH) (1), Cu 2 (ddbib) 2 (NO 3 ) 4 ·3CH 3 OH (2), and Cu 3 (ttmtmb) 2 Cl 6 ·2.5H 2 O (3), which include mononuclear, dinuclear, and trinuclear structures, have been synthesized from reactions of corresponding copper(II) salts with 1-imidazole (ddbib), and 1,1′,1′′-((2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)tris(2-methyl-1H-benzoimidazole) (ttmtmb), respectively. IC 50 values revealed that 2 and 3 show strong cytotoxicity, whereas 1 is weakly cytotoxic after being tested against a panel of several human alimentary system carcinoma cell lines (SGC7901, EC109, SMMC7721, and HT29). The number of copper centers and different structures could make a tremendous difference on their cytotoxicity. Three coordination compounds with heterocyclic ligands were constructed to investigate the potential cytotoxicity of copper(II)-based complexes. IC 50 values revealed that complexes 2 and 3 show strong cytotoxicity, whereas complex 1 is weakly cytotoxic after being tested by MTT assay against a panel of several human alimentary system carcinoma cell lines.