EP300/CBP Inhibitor Composition for Selective Tumor Cell Suppression
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Solution Overview
Problem
Existing EP300/CBP inhibitors do not meet clinical needs in terms of selectivity and inhibitory activity, limiting their effectiveness in treating tumors and other diseases.
Innovation Solution
Development of novel compounds with specific structures, including various cycloalkyl and heterocyclic groups, to enhance selectivity and inhibitory activity against EP300/CBP, which can be used in pharmaceutical compositions for treating tumors and regulating regulatory T cells.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Reliability
If existing EP300/CBP inhibitors are used, then some inhibitory activity is achieved, but selectivity and clinical effectiveness are insufficient
Solution Approach 1:
The patent applies local quality by introducing specific substituent groups (R1-R8) at particular positions on the core molecular structure. Each substituent is carefully selected to enhance binding selectivity to EP300/CBP while maintaining overall molecular stability. The heterocyclic groups and their specific substitutions create localized interaction zones that improve selectivity without requiring complete redesign of the entire molecule.
Solution Approach 2:
The patent employs composite molecular design by combining a core benzimidazole or indazole structure with multiple heterocyclic substituents (R1-R8). This composite approach integrates different functional groups that collectively provide both the necessary inhibitory activity and improved selectivity. The combination of aromatic rings, heteroatoms, and various substituent types creates a multifunctional inhibitor molecule.
2Reliability
If existing EP300/CBP inhibitors are used, then some inhibitory activity is achieved, but clinical needs are not met
Solution Approach 1:
The patent applies segmentation by dividing the inhibitor molecule into a core structure (benzimidazole or indazole) and multiple independent substituent groups (R1-R8). This modular design allows each substituent to be optimized for its specific function (binding affinity, selectivity, pharmacokinetics) while being synthesized separately and then assembled. The segmentation enables parallel synthesis of different substituent variations to screen for optimal combinations.
Solution Approach 2:
The patent utilizes parameter changes by systematically varying the chemical properties of substituent groups R1-R8, including heteroatom types, ring sizes, substitution patterns, and functional group configurations. These parameter variations are used to optimize the balance between inhibitory activity and synthesizability. By adjusting parameters like heteroatom composition and substituent positioning, the patent achieves high activity while maintaining reasonable synthetic complexity.
3Reliability
If novel compounds with enhanced selectivity are developed, then EP300/CBP inhibition is improved, but structural complexity increases
Solution Approach 1:
The patent applies local quality by introducing specific substituent groups (R1-R8) at particular positions on the core molecular structure. Each substituent is carefully selected to enhance binding selectivity to EP300/CBP while maintaining overall molecular stability. The heterocyclic groups and their specific substitutions create localized interaction zones that improve selectivity without requiring complete redesign of the entire molecule.
Solution Approach 2:
The patent employs composite molecular design by combining a core benzimidazole or indazole structure with multiple heterocyclic substituents (R1-R8). This composite approach integrates different functional groups that collectively provide both the necessary inhibitory activity and improved selectivity. The combination of aromatic rings, heteroatoms, and various substituent types creates a multifunctional inhibitor molecule.
Data Source
AI summary
An EP300/CBP inhibitor, specifically provided is a compound as shown in formula I, or a deuterated product thereof, or a salt thereof, or a conformational isomer thereof, or a crystal form thereof, or a solvate thereof. The compound is highly selective for EP300/CBP, and can effectively inhibit the activity of EP300/CBP; in addition, the compound has an excellent inhibitory effect on various tumor cells including prostate cancer cells, leukemia cells, breast cancer cells and multiple myeloma cells. The compound has broad application prospects in the preparation of an EP300/CBP inhibitor, and drugs for preventing and/or treating tumors, myeloid hematopoietic stem/progenitor cells malignant disease, and regulating regulatory T cells.