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. 2021 Feb 16;12:1052. doi: 10.1038/s41467-021-21273-6

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© The Author(s) 2021

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — Each compound in the CTCB series was tested against T. brucei in an in vitro killing assay and also tested in an enzyme inhibition assay against TbPFK. The Y-axis-labelled Tbb_427_gi gives the EC₅₀ values for the growth inhibition assay (Supplementary Methods 4) and the X-axis-labelled Tbb_PFK_ADPglo gives IC₅₀ values for the enzyme inhibition assay (Supplementary Methods 2.1). The compounds are colour coded according to charge (green = basic, red = neutral and blue = acidic). The plot shows that for a wide variety of structural classes (denoted by shape of the data point), there is a better translation from IC₅₀ to EC₅₀ for the basic molecules and that the effect of pK_a on parasite killing appears to be consistent across different structural classes (though only details of the pyrrolopyridine class are described in this communication). The pK_a values were calculated using ChemAxon software and categorised assuming physiological pH of 7.8.