Novel FAK Inhibitor Derivatives with Anti-Cancer Activity Data

Compound D12 demonstrates potent FAK inhibition with an IC50 of 67.22 nM and shows broad-spectrum antiproliferative activity across cancer cell lines, including KYSE30 esophageal cells with an IC50 of 25.64 nM. The dataset contains experimental results for 15 designed derivatives, including kinase assays, molecular docking simulations, and mechanistic studies like Western blot and flow cytometry. It was published by author Yu-Zheng Lv on the figshare platform in April 2026.

Use Cases

• Analyze the relationship between derivative chemical structure (D1-D15) and FAK inhibitory potency (IC50 values) for quantitative structure-activity relationship modeling.
• Train models to predict anti-proliferative activity (IC50) in specific cancer cell lines (e.g., KYSE30, MGC-803, PA-1) based on kinase assay results and molecular docking scores.
• Validate molecular dynamics simulation predictions of binding modes against experimental data from Western blot assays measuring FAK phosphorylation suppression.
• Compare the selectivity profiles of novel derivatives against off-target kinases (Pyk2, ALK, EGFR) to optimize drug candidate specificity.

Strengths

• Includes IC50 measurements for 15 distinct chemical derivatives (D1-D15) against FAK and multiple cancer cell lines.
• Provides multi-modal validation data combining kinase assays, molecular docking, and mechanistic cellular assays (colony formation, migration, flow cytometry).

Limitations

• Dataset scale is limited to 67.0 MB, primarily containing document and image files, suggesting a focused study rather than a large-scale screening library.
• Experimental data is confined to in vitro assays and specific cancer cell lines (e.g., KYSE30, KYSE150), lacking in vivo or clinical trial results.

Provenance

Source

figshare

Collection Method

Data generated through laboratory synthesis of chemical derivatives, followed by kinase inhibition assays, cell-based anti-proliferative (MTT) assays, and computational molecular docking simulations.

Time Range

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Freshness

Last updated in April 2026, indicating recent research findings.

Geography

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