ChEMBL-based compound properties are added to each compound-target pair. This includes the first publication date of the compound, compound properties from the COMPOUND_PROPERTIES table and compound structures (InChI, InChI key and canonical smiles). Compounds without a SMILES and compounds with a SMILES containing a full stop, e.g., mixtures, are removed. Since compounds are always mapped to their parents, only a small portion of compounds fit these criteria (2,694 compounds without a SMILES and 273 compounds with a SMILES containing a full stop). Ligand efficiency metrics (LE, BEI, SEI, and LLE) are calculated for pChEMBL values based on binding and functional data (suffix '_BF') and based for pChEMBL values based on only binding data (suffix '_B'). First level ATC classifications are collected for each compound from the MOLECULE_ATC_CLASSIFICATION table and concatenated alphabetically into one descriptor with '|' as a separator. Two levels of target classes are taken from the PROTEIN_CLASSIFICATION table for each target. Level 1 target classes are more general, e.g., Enzyme, while level 2 target classes are more specific, e.g., Kinase. If a target has more than one level 1 or level 2 assignment, the assignments are concatenated alphabetically with '|' as a separator. Instances with concatenated target class descriptions are written to an output file which could be used to reassign these target classes by hand. In total, there are fifty targets with more than one target class assignment for either level 1 or level 2, some of which have more than one target class assignment for both level 1 and level 2. There are forty-one targets with more than one level 1 target class and twenty-two targets with more than one level 2 target class assignment. Optionally, RDKit-based 9 compound properties are calculated and added to the dataset. These include the built-in compound descriptors FractionCSP3 and the number of heteroatoms, stereocenters and of various cycles ([aliphatic / aromatic / saturated] [rings / carbocycles / heterocycles]). Furthermore, scaffolds with and without stereo information are added. The number of aromatic atoms, including the total number as well as the number of aromatic carbon, nitrogen, and hetero atoms, are added with a custom RDKit-based function.