Phenylpyrrole Derivatives as Small-Molecule BAX Activators

Featuring chemical and biological data from a study that designed and evaluated phenylpyrrole derivatives as activators of the BAX protein. The optimal compound 27c demonstrated submicromolar binding affinity (IC50 = 300 nmol/L) and induced apoptosis in cancer cells. The data supports the development of novel anticancer therapies targeting intrinsic apoptosis pathways.

Use Cases

• Analyze the relationship between structural features like the phenylpyrrole core moiety and binding affinity (IC50) to guide compound optimization.
• Model the in vitro potency of compounds such as 27c against hematologic cancers and drug-resistant solid tumors.
• Evaluate scaffold hopping strategies by comparing the hexahydrocyclopenta[c]quinoline moiety to the phenylpyrrole core in virtual screening hits.

Strengths

• Includes data on a compound (27c) with a quantified submicromolar binding affinity of 300 nmol/L.
• Contains results from functional assays validating BAX activation and apoptosis induction in living cells.
• Provides cell viability test data against both hematologic cancers and drug-resistant solid tumors.

Limitations

• The dataset is small, with a total size of 145.1 KB, indicating limited scope and likely a small number of compounds or data points.
• In vivo pharmacokinetic (PK) data for the lead compound 27c revealed limitations such as a short half-life and rapid clearance.
• The specific number of rows, columns, and data samples is unknown, limiting assessment of statistical power.

Provenance

Source

figshare, authored by Wei Cai.

Collection Method

Data generated from the design, synthesis, and evaluation of compounds through virtual screening, structural optimization, and biological assays.

Freshness

Last updated on 2026-03-20.