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Discovery of Potent and Highly Selective A(2B) Adenosine Receptor Antagonist Chemotypes
Univ Santiago Compostela, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, E-15782 Santiago De Compostela, Spain.;Univ Santiago Compostela, Dept Quim Organ, Fac Farm, E-15782 Santiago De Compostela, Spain..
Univ Santiago Compostela, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, E-15782 Santiago De Compostela, Spain.;Univ Santiago Compostela, Dept Quim Organ, Fac Farm, E-15782 Santiago De Compostela, Spain..
Univ Santiago Compostela, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, E-15782 Santiago De Compostela, Spain.;Univ Santiago Compostela, Dept Quim Organ, Fac Farm, E-15782 Santiago De Compostela, Spain..
Univ Santiago Compostela, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, E-15782 Santiago De Compostela, Spain.;Univ Santiago Compostela, Dept Quim Organ, Fac Farm, E-15782 Santiago De Compostela, Spain..
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2016 (English)In: Journal of Medicinal Chemistry, ISSN 0022-2623, E-ISSN 1520-4804, Vol. 59, no 5, 1967-1983 p.Article in journal (Refereed) Published
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Abstract [en]

Three novel families of A(2B) adenosine receptor antagonists were identified in the context of the structural exploration of the 3,4-dihydropyrimidin,2(1H)-one chemotype. The most appealing series contain imidazole, 1,2,4-triazole, or benzimidazole rings fused to the 2,3-positions of the parent diazinone core. The optimization process enabled identification of a highly potent (3.49 nM) A(2B) ligand that exhibits complete selectivity toward A(1), A(2A), and A(3) receptors. The results of functional cAMP experiments confirmed the antagonistic behavior of representative ligands. The main SAR trends identified within the series were substantiated by a molecular modeling study based on a receptor-driven docking model constructed on the basis of the crystal structure of the human A(2A) receptor.

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2016. Vol. 59, no 5, 1967-1983 p.
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Pharmacology and Toxicology
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URN: urn:nbn:se:uu:diva-283768DOI: 10.1021/acs.jmedchem.5b01586ISI: 000372043400023PubMedID: 26824742OAI: oai:DiVA.org:uu-283768DiVA: diva2:919668
Available from: 2016-04-14 Created: 2016-04-14 Last updated: 2017-11-30Bibliographically approved

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Gutierrez-de-Teran, Hugo

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