Untargeted screening of drug-like compounds via high-throughput metabolomics reveals inhibitors of clinically-relevant pathways

Test of metabolomics screening pipeline, we initially applied it to screen the metabolic response of HCT116 cells to 76 known drugs that target 30 different metabolic enzymes. The metabolic response was measured for each drug across a series of 6 concentrations (0.5 nM – 50 µM, 10-fold step) and 6 incubation times (10 min, 30 min, 1 h, 2 h, 8 h and 24 h), resulting in a total of 36 metabolomic profiles for each drug; and an overall ~500,000 metabolite abundance measurements.The dataset is described in the Excel file, and all samples are coded as follows: ION MODE_Sample_N(or P)_Drug(#1...110) or Neg Control (#001...013)_TIME(24h...10min)_CONC(50uM...5nM). For Negative control time and Conc. values represent time and DMSO concentration (vehicle control - from 0.5% 10-fold dilutions).