Dual-Target TGR5 Agonist and SSTR5 Antagonist Molecule Design Data

Data describes a series of rationally designed small molecules targeting TGR5 and SSTR5 receptors for metabolic disorders. The dataset includes in vitro potency measurements (EC50, IC50) and in vivo efficacy results for lead compounds. It was authored by Chuhua Song and published on figshare in April 2026.

Use Cases

• Analyze structure-activity relationships for TGR5 agonism using hTGR5 EC50 values.
• Evaluate SSTR5 antagonism potency across the compound series using hSSTR5 IC50 values.
• Identify compounds with balanced dual-target activity, such as compound 19 (hTGR5 EC50 = 5.91 nM; hSSTR5 IC50 = 4.37 nM).
• Correlate in vitro potency data with in vivo outcomes like glucose tolerance improvement and gallbladder filling alleviation.

Strengths

• Includes specific, quantitative potency data (e.g., EC50, IC50 in nM) for key compounds.
• Provides in vivo proof-of-concept results for a lead compound, linking molecular design to physiological effect.

Limitations

• Dataset is very small at 5.5 KB, indicating a limited number of compounds or features.
• The description notes the compound series displays suboptimal physicochemical and metabolic properties, indicating a limitation in the data.
• Unknown row count and specific column structure limit direct analysis scope.

Provenance

Source

figshare, authored by Chuhua Song.

Collection Method

Data generated from rational design, synthesis, and experimental testing (in vitro and in vivo) of small molecules.

Freshness

Last updated April 2026.