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Go with the flow: de-orphaning focused combinatorial libraries
Journal of Cheminformatics volume 6, Article number: P49 (2014)
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.
References
Ugi M: Angew Chem Int Ed. 1962, 1: 8-21. 10.1002/anie.196200081.
Beck M, Srivastava S, Khoury K, Herdtweck E, Dömling A: Mol Div. 2010, 14: 479-491. 10.1007/s11030-010-9249-2.
Kalinski C, Lemoine H, Schmidt J, Burdack C, Kolb J, Umkehrer M, Ross G: Synthesis. 2008, 24: 4007-4011.
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Reutlinger, M., Rodrigues, T., Schneider, P. et al. Go with the flow: de-orphaning focused combinatorial libraries. J Cheminform 6 (Suppl 1), P49 (2014). https://doi.org/10.1186/1758-2946-6-S1-P49
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DOI: https://doi.org/10.1186/1758-2946-6-S1-P49
Keywords
- Combinatorial Library
- High Success Rate
- Target Prediction
- Fast Pace
- Micromolar Range