HPK1 Inhibitor Screening and SAR Optimization Data

A 234.7 KB dataset contains results from an integrated combinatorial chemistry-biological assay approach for Hematopoietic progenitor kinase 1 (HPK1) inhibitor discovery. The work identified lead compound 8b and optimized compound 53 with an HPK1 IC50 of 1.7 nM. The dataset, authored by Yiping Duan and shared under CC BY-NC 4.0, supports research into cancer immunotherapy targets.

Use Cases

• Analyze structure-activity relationship (SAR) patterns from four optimization series to guide future inhibitor design.
• Correlate molecular docking scores with biological assay results to validate in silico fragment selection methods.
• Evaluate compound efficacy metrics like SLP76 phosphorylation suppression and IL-2 release enhancement for candidate ranking.
• Assess CYP/hERG risk profiles of discovered compounds, such as for optimized compound 53, to prioritize preclinical candidates.

Strengths

• Includes data on an optimized compound (53) with a high-potency HPK1 IC50 value of 1.7 nM.
• Covers multiple experimental stages: in silico fragment docking, microplate assembly, direct biological assays, and in vivo mouse model testing.
• Provides specific biological and safety endpoints, including SLP76 phosphorylation, IL-2 release, and CYP/hERG risk.

Limitations

• The dataset is small at 234.7 KB, indicating limited scope and likely a focused set of experimental results rather than a large-scale screening library.
• Unknown row and column structure prevents immediate analysis without investigating the contained file formats.
• Data is specific to a single research project's compounds and assays, limiting generalizability to other kinase targets.

Provenance

Source

figshare, authored by Yiping Duan.

Collection Method

Generated via an integrated combinatorial chemistry-biological assay approach, including in silico library fragmentation, molecular docking, microplate compound assembly, and direct biological assays.

Time Range

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Freshness

Last updated March 13, 2026.

Geography

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