CD38 Small Molecule Inhibitors: Structures and Pharmacokinetic Profiles

A dataset describing the discovery and optimization of novel cluster of differentiation 38 (CD38) small molecule inhibitors. It includes data on compounds such as A-8531 and A-3190, detailing their potency, pharmacokinetic profiles, and in vivo target engagement across multiple tissues. The dataset was authored by Reza Shiroodi and last updated on 2026-05-25.

Use Cases

• Train predictive models for compound potency based on structural modifications described.
• Analyze structure-activity relationships for CD38 inhibition based on the reported compound series.
• Benchmark pharmacokinetic properties for brain-penetrant small molecules based on the reported profiles.
• Study uncompetitive enzyme inhibition mechanisms based on the described covalent adduct formation.

Strengths

• Includes cocrystal structure data (PDB format) for mechanistic validation.
• Reports specific in vivo target engagement data across skin, lung, liver, and brain.
• Describes compounds with robust rodent pharmacokinetics, a key preclinical metric.

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 very small (325.2 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Derived from a virtual ligand screening (VLS) campaign and subsequent optimization.

Freshness

Last updated 2026-05-25 04:47:50; freshness should be verified.