Chemical Compound Annotations

A curated annotation table for small molecules and chemical compounds used in pharmacological, biochemical, or research contexts. Each entry includes a standardized identifier (e.g., InChIKey or ChEMBL ID) and the corresponding compound name, when available. This dataset is used within the pKOI framework to annotate nodes representing chemical entities or drugs in biological knowledge graphs.

Usage

compound_annotation

Format

A data frame with 554526 rows and 2 columns:

identifier

A character string representing the unique compound ID, either as an InChIKey (e.g., "inchikey:NZLJDTKLZIMONR-UHFFFAOYSA-N") or a ChEMBL compound accession (e.g., "chembl.compound:CHEMBL5219790").

name

The human-readable compound name, when available (e.g., "ACRIFLAVINE"). Missing values indicate uncharacterized or unnamed entries.

Source

Data compiled from chemical databases such as ChEMBL and InChI registry.

Details

This dataset enables mapping of compound-level features in biomedical networks, including chemical perturbagens, drug candidates, or environmental exposures. It can be joined to pKOI network results using the `identifier` field to enrich nodes of type "Compound" with interpretable names.

Examples

data(compound_annotation)
subset(compound_annotation, grepl("CETRIMIDE", name))
#>                      identifier      name
#> 3 chembl.compound:CHEMBL5219790 CETRIMIDE
#> 4 chembl.compound:CHEMBL5219942 CETRIMIDE