ARN25068 Derivatives: Amino-Pyrazole-Based Multikinase Inhibitors for Alzheimer's Disease

ARN25699 and ARN26646 are promising multikinase inhibitors designed to target tau pathology in Alzheimer's disease. The dataset, published by Stefania Demuro in 2026, contains structural data for these compounds derived from computational and X-ray crystallography-driven SAR exploration. It includes PDB files totaling 336.8 KB, detailing the modification of a thieno[3,2-d]pyrimidine core to achieve balanced inhibition of GSK-3β, FYN, and DYRK1A.

Use Cases

• Training predictive models for kinase inhibitor activity based on structural modifications described in the SAR exploration.
• Benchmarking computational docking simulations against the provided X-ray crystallography structures.
• Analyzing structure-activity relationships (SAR) for amino-pyrazole-based compounds targeting tau hyperphosphorylation.

Strengths

• Includes specific, named lead compounds (ARN25699 and ARN26646) with characterized ADME and pharmacokinetic profiles.
• Data generation involved X-ray crystallography, suggesting a high-resolution structural basis for the compounds.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's 336.8 KB size indicates a very limited scope, likely containing only a few molecular structures.

Provenance

Source

figshare

Collection Method

Computational and X-ray crystallography-driven structure-activity relationship (SAR) exploration.

Freshness

Last updated 2026-04-29 18:08:27; freshness should be verified.