Novel Nitrogen-Containing Fused Heterocyclic Cyclooxygenase Inhibitors

A dataset from figshare describes the discovery of novel nitrogen-containing fused heterocycles as potent dual cyclooxygenase (COX) inhibitors. The data includes in silico and in vivo results for compounds 19, 39, 70, and 73, which showed IC50 values ranging from 17.4–31.1 nM for COX-2 and 26.4–43.8 nM for COX-1, surpassing the reference drug celecoxib. The dataset was last updated on 2026-05-07.

Use Cases

• Training predictive models for COX-1/2 inhibitor activity based on molecular scaffold data.
• Benchmarking virtual screening pipelines against experimentally validated compounds.
• Analyzing structure-activity relationships for novel nitrogen-containing fused heterocycles.

Strengths

• Includes specific IC50 values for COX-1 and COX-2 inhibition (e.g., 17.4–31.1 nM for COX-2).
• Compounds were validated in vivo, with one showing 12.4% oral bioavailability in rats.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Combining virtual screening and structure-based design.

Freshness

Last updated 2026-05-07 08:43:39; freshness should be verified.