CD38 Small Molecule Inhibitors: Potent and Orally Bioavailable Compounds

Reza Shiroodi reports the discovery of novel cluster of differentiation 38 (CD38) small molecule inhibitors. The dataset includes structural and pharmacokinetic data for optimized compounds, such as A-8531 and A-3190, derived from a virtual ligand screening campaign. It was last updated on 2026-05-25.

Use Cases

• Analyzing structure-activity relationships based on the described optimization from hit compound 9 to tool compound 25.
• Studying uncompetitive inhibition mechanisms based on the described cocrystal structure and formation of covalent adduct 28.
• Evaluating CNS distribution properties based on the described modifications leading to brain-penetrant compound 39.
• Assessing in vivo target engagement across tissues (skin, lung, liver, brain) based on the described properties of compound 39.

Strengths

• Includes a cocrystal structure for mechanistic insight.
• Describes compounds with robust rodent pharmacokinetics and in vivo target engagement.
• Provides specific compound identifiers (e.g., A-8531, A-3190) for traceability.

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 326.1 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Derived from a virtual ligand screening (VLS) campaign, followed by structure- and property-based optimization.

Freshness

Last updated 2026-05-25 04:47:52; freshness should be verified.