Abstract

This data set contains NMR data related to the structural characterization of benzo[d]imidazo[2,1-b]thiazoles derivatives (BITs). NMR spectra were recorded on a Varian MR 400 MHz (ATB PFG probe) and on a Bruker ADVANCE NEO 600 MHz, equipped with liquid nitrogen chilled Bruker Prodigy (1H/19F)-X broadband probe. Depending on compounds solubility, solvents used were either CDCl3 or DMSO-d6 in order to acquire both mono and bidimensional experiments. Monodimensional experiments were proton 1H and 13C and NOE, while for the bidimensional experiments, HSQC and HMBC were made. The 1H and 13C spectra were made for the basic characterization of the compound, while NOE experiments were made to deal with the isomerization effect of the molecules that could be either present in one isoform or the other. For some fluorinated compounds (see data files Compound_5_1H_13C_HSQC_HMBC and Compound_15_1H_13C_HSQC_HMBC) the bidimensional NMR experiments were also used to calculate J values for the coupling of the carbon with fluorine. This data set also includes biological results related to the characterization of Compound 3 on four GIST cell lines (GIST-T1, GIST-882, GIST-48 and GIST-48B), and the evaluation of toxicity on human PBMCs, which represent non tumor cells. Compound 3, imatinib and doxorubicin (the other drugs used as references) were dissolved in DMSO to obtain the desired concentrations and added to the growth medium. Data reported in the files named “Compound 3_Cell_Cycle_Analysis” and “Compound_3_Toxicity_on_PBMCs” were obtained through the Muse® cell analyzer instrument after sample preparation using the appropriate kit. Data reported in the file named “Compound_3_Apoptosis” were obtained using the Flow cytometer Guava easyCyte®. Data reported in the files named “Compound 3_Effect on 2D cell lines_CTG” and “Compound_3_Caspase_3_7_Activation” were acquired through the GloMax® Discover microplate luminometer, while the data reported in the files “Compound_3_Effect_on_2D_cell_lines_MTT” and “Compound 3_Effect_on_3D_models” were obtained by a Tecan spectrophotometer, using respectively wavelengths of 570 nm (reference 690 nm) for the 2D models and 570 nm (reference 600 nm) for the 3D models.