HPK1 Inhibitor Screening and SAR Optimization Data

Figshare hosts a dataset from a study on the discovery of Hematopoietic progenitor kinase 1 (HPK1) inhibitors for cancer immunotherapy. The data originates from an integrated combinatorial chemistry-biological assay approach, leading to the identification of lead compound 8b and optimized compound 53 with an HPK1 IC50 of 1.7 nM.

Use Cases

• Analyze structure-activity relationship (SAR) studies to understand the optimization pathway from lead compound 8b to compound 53.
• Use biological assay results to correlate compound structures with HPK1 IC50 values, such as the 1.7 nM measurement for compound 53.
• Evaluate in vitro and in vivo data, including SLP76 phosphorylation suppression and IL-2 release enhancement, to assess compound efficacy and safety profiles.
• Study molecular docking and in silico fragment recombination data to identify preferred fragments for HPK1 inhibitor design.

Strengths

• Data is directly linked to a published research methodology integrating combinatorial chemistry, molecular docking, and direct-to-bioassay screening.
• Includes specific, high-potency results such as the optimized compound 53 with an HPK1 IC50 of 1.7 nM.
• Covers multiple validation stages, from in silico analysis to in vivo antitumor efficacy tests in mouse models.

Limitations

• The dataset is very small at 234.7 KB, indicating limited scope and likely a summary of key findings rather than raw experimental data.
• Specific data structure (rows, columns, sample data) is unknown, limiting immediate analytical utility.
• Data is focused on a specific research project's compounds, not a broad chemical library for HPK1.

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 assembly, and biological assays.

Time Range

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Freshness

Last updated March 13, 2026.

Geography

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