IrCytoToxDB: a dataset of iridium(III) complexes cytotoxicities against various cell lines

If you use this dataset, please cite our paper: https://doi.org/10.1038/s41597-024-03735-w IrCytoToxDB contains 4546 experimentally measured cytotoxicity values of 1295 unique iridium(III) complexes against 177 different cell lines reported in the 389 literature papers from 2008 to 2025. The 15 columns of this dataset are explained as follows: L1 — SMILES representation of the L1 ligand attached to the iridium ion L2 — SMILES representation of the L2 ligand attached to the iridium ion L3 — SMILES representation of the L3 ligand attached to the iridium ion L4 — SMILES representation of the L4 ligand attached to the iridium ion Counterion — SMILES representation of the counterion (if the complex molecule is charged) Abbreviation_in_the_article — the original abbreviation depicting the complex in the article IC50Dark(M*10^-6) — value of IC50 originally presented in the article IC50Dark_standard_error(M*10^-6) — standard error of IC50 originally presented in the article IC50Light(M*10^-6) — value of IC50 under irradiation originally presented in the article IC50Light_standard_error(M*10^-6) — standard error of IC50 under irradiation originally presented in the article Excitation_Wavelength(nm) — excitation wavelength related to IC50Light values Irradiation_Time(minutes) — irradiation time related to IC50Light values Irradiation_Power(W*m^-2) — power of light source related to IC50Light values Cell_line — cell line (HeLa, A549, etc.) Time(h) — time of exposure of the complexes to the cell line DOI — doi of a data source for given values Year — year of a data source for given values Comments — additional comments regarding the data Additional remarks: The array of iridium(III) complexes could be formally mainly in two parts – bis-cyclometalated Ir(III) complexes and half-sandwich Ir(III) complexes. The former usually contain two cyclometalated ligands and one or two ancillary (or third cyclometalated) ligand; for these L1 and L2 correspond to the cyclometalated ligands and L3 (or L3 and L4) corresponds to the ancillary ligand. The latter usually contain one cyclopentadiene-(Cp-)-based ligand, one bidentate ligand and one monodentate ligand; for these L1 corresponds to the Cp--based ligand, L2 corresponds to the bidentate ligand and L3 corresponds to the monodentate ligand. Some ligands make formally covalent bonds with the Ir(III) ion. For these a negatively charged bond-forming atom is drawn in the SMILES of corresponding ligand.