Nucleotide-Derived CD39 Inhibitors: 88 Compounds for Cancer Immunotherapy

A 2026 study by Chunyang Bi presents 88 synthesized purine nucleotide analogs, including 78 new compounds, designed as competitive inhibitors of the ectonucleotidase CD39. The dataset includes molecular structures and inhibition constants (Ki), with the most potent compound, PSB-24379, showing a Ki of 77.4 nM against CD39. These compounds are presented as high-quality tool compounds with potential for cancer immunotherapy research.

Use Cases

• Virtual screening for CD39 inhibitors based on the described 8-substituted purine scaffold.
• Structure-activity relationship analysis using the Ki values for 88 synthesized compounds.
• Molecular docking studies informed by the described homology model of human CD39.
• Assessing compound effects on T cell activation in ATP-rich environments, as referenced in the description.

Strengths

• Includes 88 synthesized compounds with 78 being new chemical entities.
• Provides specific inhibition constants (Ki), such as 77.4 nM for the lead compound PSB-24379.
• Data is associated with experimental validation in cancer cell membranes and T cell assays.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small at 537.6 KB, indicating limited scope.

Provenance

Source

figshare, author Chunyang Bi.

Collection Method

Chemical synthesis and biochemical assay, as described in the study.

Freshness

Last updated 2026-05-01 23:45:33; freshness should be verified.