Lead Optimization: TgCDPK1 Inhibitor Compounds for Toxoplasmosis

A dataset from 2026 describes a series of biaryl-substituted pyrazolopyrimidine inhibitors of the TgCDPK1 enzyme for treating Toxoplasma gondii infections. The data, shared by Michael P. Mannino on figshare, includes compound properties optimized for metabolic stability, plasma protein binding, efflux, and pharmacokinetics. It is a small dataset of 8.8 KB in CSV format.

Use Cases

• Training QSAR models based on compound potency and antiparasitic activity data.
• Analyzing structure-activity relationships for biaryl-substituted pyrazolopyrimidine scaffolds.
• Predicting pharmacokinetic properties like oral bioavailability and half-life from molecular descriptors.
• Screening for promising preclinical candidates based on in vitro and in vivo efficacy metrics.

Strengths

• Dataset is small (8.8 KB), facilitating quick download and initial exploration.
• Description provides specific details on optimized compound properties like metabolic stability and plasma protein binding.
• Includes results from testing in both immunocompetent and immunocompromised mouse models.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare, author Michael P. Mannino.

Collection Method

Likely generated from X-ray structure-based drug design and subsequent compound optimization experiments.

Freshness

Last updated 2026-06-03 08:06:13; freshness should be verified.