Novel Cyclooxygenase Inhibitors: Molecular Structures and Biological Activity Data

A 2026 dataset from figshare by Li He presents molecular structures and biological activity data for novel nitrogen-containing fused heterocyclic compounds. The data includes IC50 values for COX-1 and COX-2 inhibition, in vivo antinociceptive and antiedema efficacy, and oral bioavailability results from rat studies. The dataset is shared under a CC-BY-NC-4.0 license.

Use Cases

• Virtual screening of novel molecular scaffolds based on the described nitrogen-containing fused heterocycles.
• Structure-activity relationship analysis based on IC50 values for COX-1 and COX-2 inhibition.
• Preclinical candidate evaluation based on in vivo antinociceptive and antiedema efficacy data.
• Pharmacokinetic modeling based on oral bioavailability data from rat studies.

Strengths

• Includes specific IC50 values for COX-2 (17.4–31.1 nM) and COX-1 (26.4–43.8 nM) inhibition.
• Reports in vivo validation data, including antinociceptive activity and antiedema efficacy.
• Contains oral bioavailability data (12.4% for compound 73) from rat studies.

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 (724.1 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Combining virtual screening and structure-based design, as described.

Freshness

Last updated 2026-05-07 08:43:38; freshness should be verified.