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

IrCytoToxDB contains 2699 experimentally measured cytotoxicity values of 815 unique iridium(III) complexes against 127 different cell lines reported in the 221 literature papers from 2008 to 2022. 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,μM — value of IC50 originally presented in the article IC50Dark,μM_clean — value of IC50 without additional data IC50Light,μM — value of IC50 under irradiation originally presented in the article IC50Light,μM_clean — value of IC50 under irradiation without additional data λex,nm — excitation wavelength 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 Additional remarks: The array of iridium(III) complexes could be formally divided 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.