CD38 Inhibitors: Potent and Orally Bioavailable Small Molecule Discovery

Reza Shiroodi reports the discovery and optimization of a series of cluster of differentiation 38 (CD38) small molecule inhibitors. The dataset, last updated on 2026-05-25, includes results from a virtual ligand screening campaign leading to optimized compounds with pharmacokinetic profiles and in vivo target engagement data. The data is shared under a CC-BY-NC-4.0 license via figshare.

Use Cases

• Analyze structure-activity relationships based on the series of optimized CD38 inhibitors.
• Evaluate pharmacokinetic properties based on the described excellent profile of tool compound 25 (A-8531).
• Study CNS distribution based on the improved properties of sulfuryl pyrazole 39 (A-3190).
• Investigate uncompetitive inhibition mechanisms based on the described cocrystal structure and covalent adduct formation.

Strengths

• Includes data from a virtual ligand screening campaign.
• Describes multiple optimized compounds with specific pharmacokinetic and target engagement results.
• Last updated date is provided (2026-05-25).

Limitations

• Dataset size is only 2.2 KB, indicating extremely limited scope.
• Row count and column-level documentation are unknown.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Virtual ligand screening and subsequent optimization.

Freshness

Last updated 2026-05-25 04:47:49; freshness should be verified.