Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches

Christine M Richardson; Roger J Gillespie; Douglas S Williamson; Allan M Jordan; Alexandra Fink; Antony R Knight; Daniel M Sellwood; Anil Misra

doi:10.1016/j.bmcl.2006.08.116

Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches

Christine M Richardson, Roger J Gillespie, Douglas S Williamson, Allan M Jordan, Alexandra Fink, Antony R Knight, Daniel M Sellwood, Anil Misra

Cancer Research UK Manchester Institute

Research output: Contribution to journal › Article › peer-review

Abstract

Database searching led to the identification of potent A(2A) antagonists which do not contain the privileged furan moiety and which show selectivity over A(1) receptors. Simple substructure searching on a proprietary database identified compounds with activities in the low nM range. A targeted approach to the identification of non-furan containing compounds resulted in the identification of two novel series, with potency, selectivity and directional SAR from screening 113 compounds.

Original language	English
Pages (from-to)	5993-7
Number of pages	5
Journal	Bioorg. Med. Chem. Lett.
Volume	16
Issue number	23
DOIs	https://doi.org/10.1016/j.bmcl.2006.08.116
Publication status	Published - 1 Dec 2006

Keywords

Adenosine A2 Receptor Antagonists
Amination
Fluorine
Furans
Models, Molecular
Molecular Structure
Protein Binding
Pyrimidines
Receptor, Adenosine A2A
Structure-Activity Relationship

Research Beacons, Institutes and Platforms

Manchester Cancer Research Centre

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10.1016/j.bmcl.2006.08.116

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title = "Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches",

abstract = "Database searching led to the identification of potent A(2A) antagonists which do not contain the privileged furan moiety and which show selectivity over A(1) receptors. Simple substructure searching on a proprietary database identified compounds with activities in the low nM range. A targeted approach to the identification of non-furan containing compounds resulted in the identification of two novel series, with potency, selectivity and directional SAR from screening 113 compounds.",

keywords = "Adenosine A2 Receptor Antagonists, Amination, Fluorine, Furans, Models, Molecular, Molecular Structure, Protein Binding, Pyrimidines, Receptor, Adenosine A2A, Structure-Activity Relationship",

author = "Richardson, {Christine M} and Gillespie, {Roger J} and Williamson, {Douglas S} and Jordan, {Allan M} and Alexandra Fink and Knight, {Antony R} and Sellwood, {Daniel M} and Anil Misra",

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AU - Richardson, Christine M

AU - Gillespie, Roger J

AU - Williamson, Douglas S

AU - Jordan, Allan M

AU - Fink, Alexandra

AU - Knight, Antony R

AU - Sellwood, Daniel M

AU - Misra, Anil

PY - 2006/12/1

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AB - Database searching led to the identification of potent A(2A) antagonists which do not contain the privileged furan moiety and which show selectivity over A(1) receptors. Simple substructure searching on a proprietary database identified compounds with activities in the low nM range. A targeted approach to the identification of non-furan containing compounds resulted in the identification of two novel series, with potency, selectivity and directional SAR from screening 113 compounds.

KW - Adenosine A2 Receptor Antagonists

KW - Amination

KW - Fluorine

KW - Furans

KW - Models, Molecular

KW - Molecular Structure

KW - Protein Binding

KW - Pyrimidines

KW - Receptor, Adenosine A2A

KW - Structure-Activity Relationship

U2 - 10.1016/j.bmcl.2006.08.116

DO - 10.1016/j.bmcl.2006.08.116

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SN - 0960-894X

VL - 16

SP - 5993

EP - 5997

JO - Bioorg. Med. Chem. Lett.

JF - Bioorg. Med. Chem. Lett.

IS - 23

ER -

Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches

Abstract

Keywords

Research Beacons, Institutes and Platforms

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