Structure-based exploration and pharmacological evaluation of N-substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists

Autor: I.J.P. de Esch, Rob Leurs, Stephen J. Hill, M. Gozelle, Marta Arimont, Henry F. Vischer, Birgit Caspar, Aurélien Zarca, Ilze Adlere, Luc Roumen, Stephen J. Briddon, Maikel Wijtmans, Martine J. Smit, Shanliang Sun, C. Perpiñá Viciano, J.P. Bebelman, Carsten Hoffmann, C de Graaf

Publikováno v: European Journal of Medicinal Chemistry, 162, 631-649. Elsevier Masson SAS
Adlere, I, Sun, S, Zarca, A, Roumen, L, Gozelle, M, Viciano Perpiñá, C, Caspar, B, Arimont, M, Bebelman, J P, Briddon, S J, Hoffmann, C, Hill, S J, Smit, M J, Vischer, H F, Wijtmans, M, de Graaf, C, de Esch, I J P & Leurs, R 2019, ' Structure-based exploration and pharmacological evaluation of N-substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists ', European Journal of Medicinal Chemistry, vol. 162, pp. 631-649 . https://doi.org/10.1016/j.ejmech.2018.10.060
European Journal of Medicinal Chemistry

Using the available structural information of the chemokine receptor CXCR4, we present hit finding and hit exploration studies that make use of virtual fragment screening, design, synthesis and structure activity relationship (SAR) studies. Fragment

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https://research.vu.nl/en/publications/45d9472d-608d-4e73-87f3-0d395b700372

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Context-Dependent Signaling of CXC Chemokine Receptor 4 and Atypical Chemokine Receptor 3.

Autor: Heuninck J; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Perpiñá Viciano C; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Işbilir A; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Caspar B; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Capoferri D; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Briddon SJ; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Durroux T; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Hill SJ; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Lohse MJ; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Milligan G; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Pin JP; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.)., Hoffmann C; IGF, CNRS, Inserm, Université de Montpellier, Montpellier, France (J.H., T.D., J.-P.P.); Institute of Pharmacology and Toxicology, University of Würzburg, Würzburg, Germany (C.P.V., A.I., M.J.L., C.H.); Institute for Molecular Cell Biology, Centre for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Max Delbrück Center for Molecular Medicine, Berlin, Germany (A.I., M.J.L.); Centre for Translational Pharmacology, Institute of Molecular, Cell, and Systems Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow, United Kingdom (D.C., G.M.); Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, United Kingdom (B.C., S.J.B., S.J.H.); and Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands, United Kingdom (B.C., S.J.B., S.J.H.) carsten.hoffmann@med.uni-jena.de.

Publikováno v: Molecular pharmacology [Mol Pharmacol] 2019 Dec; Vol. 96 (6), pp. 778-793. Date of Electronic Publication: 2019 May 15.