SAR Data for a Second-Generation RARα Selective Antagonist

Compound 23 is a highly potent RARα inhibitor with an IC50 of 0.051 nM and excellent selectivity (>1650-fold over RARβ). This dataset likely contains structure-activity relationship (SAR) data from the design of benzopyran-, benzofuran-, and benzothiophene-derived compounds for male contraception. The data was uploaded by Rui Shi to figshare in May 2026.

Use Cases

• Train quantitative structure-activity relationship (QSAR) models based on the described chemical modifications.
• Analyze the relationship between antagonist moiety positioning and activity based on the SAR studies.
• Benchmark ADMET property predictions against the reported excellent properties of compound 23.
• Study the correlation between chemical structure and selectivity for RARα over RARβ/γ.

Strengths

• Includes data on a compound with a reported IC50 of 0.051 nM.
• Describes a compound with >1650-fold selectivity over RARβ and >1960-fold over RARγ.
• Reports in vivo results, including a minimum effective dose between 0.3 and 1 mg/kg/day in mice.

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 at 4.7 KB, indicating limited scope.

Provenance

Source

Rui Shi

Collection Method

Likely contains experimental results from chemical synthesis, in vitro assays, and in vivo studies.

Freshness

Last updated 2026-05-11 11:06:07; freshness should be verified.