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  • Poster presentation
  • Open Access

Go with the flow: de-orphaning focused combinatorial libraries

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Journal of Cheminformatics20146 (Suppl 1) :P49

  • Published:


  • Combinatorial Library
  • High Success Rate
  • Target Prediction
  • Fast Pace
  • Micromolar Range

The fast pace of drug discovery programs, aided by high-throughput screening campaigns, often relies on the generation of combinatorial libraries to identify new chemical entities. The Ugi 4- and 3-component reactions in particular [1], have proven to be robust in producing both tool compounds and drugs [2, 3]. Here we report a high-throughput entry into the imidazopyridine scaffold, using a microfluidic-assisted synthesis setup, coupled to a target prediction tool to de-orphan a focused compound library with high success rate, and identify an innovative GPCR-inhibiting chemotype. Combinatorial compounds were correctly identified as ligand-efficient adenosine A1/2B, and adrenergic α1A/B inhibitors with K i values in the low micromolar range.

Authors’ Affiliations

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Zurich, 8093, Switzerland


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