High-Priority Promiscuity Cliffs from PubChem: 278 Compound Pairs

A representative sample of 278 high-priority promiscuity cliffs identified from PubChem by Ye Hu of the University of Bonn. These cliffs are formed by pairs of structurally analogous compounds with a difference in promiscuity degrees of at least 20 targets. The compounds were tested in at least 300 shared primary assays and met thresholds for assay similarity and assay frequency ratio.

Use Cases

• Modeling compound promiscuity based on structural analog pairs.
• Analyzing assay similarity and frequency ratios for high-priority compound pairs.
• Training machine learning models to predict promiscuity cliffs from bioactivity data.

Strengths

• Contains 278 high-priority promiscuity cliffs, providing a focused sample.
• Pairs are defined by strict criteria: at least 20 targets difference in promiscuity, 300+ shared assays, and specific AS/AFR thresholds.
• Sourced from the authoritative PubChem database.

Limitations

• Row count and column-level documentation are unknown; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

PubChem, University of Bonn

Collection Method

Identification of structurally analogous compound pairs meeting defined promiscuity and assay thresholds.

Time Range

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Freshness

Last updated: unknown

Geography

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