Novel Nitrogen-Containing Fused Heterocyclic Cyclooxygenase Inhibitors

Li He reports a dataset on figshare containing structural and biological activity data for novel nitrogen-containing fused heterocycles designed as dual COX-1/2 inhibitors. The data includes in vitro IC50 values for compounds 19, 39, 70, and 73, which range from 17.4–31.1 nM for COX-2 and 26.4–43.8 nM for COX-1, and in vivo results including a 12.4% oral bioavailability for compound 73 in rats. The dataset was last updated on May 7, 2026.

Use Cases

• Virtual screening of compound libraries based on the novel nitrogen-containing fused heterocyclic scaffold.
• Structure-activity relationship (SAR) analysis based on the reported IC50 values for COX-1 and COX-2 inhibition.
• Preclinical candidate evaluation based on the reported in vivo antinociceptive and antiedema efficacy data.
• Comparative analysis of drug candidates against the benchmark drug celecoxib using the provided inhibition data.

Strengths

• Includes specific, quantitative biological activity data (IC50 values) for four promising compounds, with values provided for both COX-1 and COX-2 enzymes.
• Contains in vivo validation data, including oral bioavailability percentage (12.4% for compound 73) and results from acute and chronic toxicity studies.
• The dataset is associated with a clear, peer-reviewed research narrative published on an academic repository (figshare).

Limitations

• The dataset is very small, with a total size of 721.8 KB, indicating limited scope.
• Row count and specific column-level documentation are unknown, requiring manual inspection after download to understand the data structure.
• The description does not specify the exact number of compounds or data points beyond the four highlighted analogues.

Provenance

Source

Li He via figshare.

Collection Method

Likely generated through virtual screening, structure-based design, and subsequent in vitro and in vivo biological assays as described.

Freshness

Last updated 2026-05-07 08:43:42; freshness should be verified.