Phenylpyrrole Derivatives as Small-Molecule BAX Activators

Featuring chemical data related to phenylpyrrole derivatives designed as small-molecule activators of BAX, a protein target for anticancer therapy. The research identified an optimal compound (27c) with submicromolar binding affinity (IC50 = 300 nmol/L) and validated its activity in functional cell assays. The dataset is derived from computational screening and structural optimization work by Wei Cai, published in 2026.

Use Cases

• Analyze the relationship between structural features from scaffold hopping and reported binding affinity (IC50) values.
• Model the in vitro potency of compounds like 27c against hematologic cancers and drug-resistant solid tumors.
• Correlate chemical scaffold data (e.g., phenylpyrrole core moiety) with functional assay validation results for BAX activation.

Strengths

• Includes data on a compound (27c) with a precisely quantified submicromolar binding affinity of 300 nmol/L.
• Derived from a multi-stage research process involving virtual screening, scaffold hopping, and multiple rounds of structural optimization.
• Dataset is associated with peer-reviewed research published on figshare in 2026.

Limitations

• The dataset is very small at 7.9 KB, indicating limited scope and likely a small number of compounds or data points.
• Specific data structure (columns, rows) and sample data are unavailable, limiting immediate analytical utility.
• The in vivo pharmacokinetic properties of the lead compound revealed limitations such as a short half-life and rapid clearance.

Provenance

Source

figshare, authored by Wei Cai.

Collection Method

Data generated through computational virtual screening, scaffold hopping, and subsequent chemical synthesis and biological evaluation.

Freshness

Last updated in March 2026.