Cleaned ChEMBL Data on Major Cytochrome Inhibitors and IC50 Values

Cleaned ChEMBL data on major cytochrome inhibitors, with duplicates and unreliable data points removed. The dataset includes physiochemical properties and half-maximum inhibitory concentration (IC50) values for these compounds. It was prepared by author Tyler Beck and is available under an Open Access license.

Use Cases

• Predicting drug-drug interaction potential based on cytochrome inhibition data.
• Modeling the relationship between physiochemical properties and inhibitory activity (IC50).
• Screening compound libraries for cytochrome P450 inhibition profiles.

Strengths

• Data is cleaned, with duplicates and points flagged as potentially unreliable removed.
• Includes key pharmacological metrics like half-maximum inhibitory concentration (IC50).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

ChEMBL database, curated by Tyler Beck.

Collection Method

Data extraction and cleaning from the ChEMBL source, with removal of flagged unreliable points.