人源 Toll 样受体 7 激活型咪唑并喹啉类似物的构效关系。

Structure-activity relationships in human toll-like receptor 7-active imidazoquinoline analogues.

机构信息

Department of Medicinal Chemistry, University of Kansas, Multidisciplinary Research Building, Room 320D, 2030 Becker Drive, Lawrence, Kansas 66047, USA.

出版信息

J Med Chem. 2010 Jun 10;53(11):4450-65. doi: 10.1021/jm100358c.

Abstract

Engagement of toll-like receptors serve to link innate immune responses with adaptive immunity and can be exploited as powerful vaccine adjuvants for eliciting both primary and anamnestic immune responses. TLR7 agonists are highly immunostimulatory without inducing dominant proinflammatory cytokine responses. A structure-activity study was conducted on the TLR7-agonistic imidazoquinolines, starting with 1-(4-amino-2-((ethylamino)methyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol as a lead. Modifications of the secondary amine of the C2 ethylaminomethylene side chain are poorly tolerated. The 4-amino group must be retained for activity. Replacement of the imidazole ring of the scaffold with triazole or cyclic urea led to complete loss of activity. A systematic exploration of N(1)-benzyl-C2-alkyl substituents showed a very distinct relationship between alkyl length and TLR7-agonistic potency with the optimal compound bearing a C2-n-butyl group. Transposition of the N(1) and C2 substituents led to the identification of an extremely active TLR7-agonistic compound with an EC(50) value of 8.6 nM. The relative potencies in human TLR7-based primary reporter gene assays were paralleled by interferon-alpha induction activities in whole human blood models.

摘要

Toll 样受体的参与有助于将先天免疫反应与适应性免疫联系起来,并可作为强大的疫苗佐剂,引发初次和记忆免疫反应。TLR7 激动剂具有高度免疫刺激性,而不会引起主导性促炎细胞因子反应。我们对 TLR7 激动剂咪唑并喹啉进行了构效关系研究,以 1-(4-氨基-2-((乙氨基)甲基)-1H-咪唑并[4,5-c]喹啉-1-基)-2-甲基丙烷-2-醇为先导化合物。C2 乙基氨甲叉侧链仲胺的修饰耐受性差。该 4-氨基基团必须保留才能保持活性。将支架的咪唑环替换为三唑或环状脲导致完全丧失活性。对 N(1)-苄基-C2-烷基取代基的系统探索表明,烷基长度与 TLR7 激动活性之间存在非常明显的关系,最佳化合物带有 C2-正丁基。N(1)和 C2 取代基的移位导致鉴定出一种具有 EC(50)值为 8.6 nM 的极其活跃的 TLR7 激动化合物。在人 TLR7 基础的初级报告基因测定中的相对效力与全人血液模型中的干扰素-α诱导活性相平行。

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