ChEMBL data set

ChEMBL is a manually curated database of bioactive drug-like small molecules and their bioactivities.

TargetMine includes all the compounds in ChEMBL. However, some properties linked to compounds are filtered as explained below.

  1. Targets associated with a compound are included only if the following conditions are satisfied:
    • Confidence score ≥ 4  [note 1]
    • Target type is ‘SINGLE PROTEIN’
    • Activity standard types are ‘IC50′,’Kd’, ‘Ki’, ‘EC50’, or ‘AC50’.
  2. Activity and Mechanism data are included only if they are linked to the stored compound-target pairs.
  3. All the other properties directly linked to a compound (not via targets) are included, such as:
    • ATC code
    • Indications
    No other filtering options are applied and therefore, TargetMine includes:
    • targets from all species
    • all assay types including ADME and toxicity
    as long as they are linked to the stored compound-target pairs.
    On the other hand, data not in TargetMine include:
    • general ADME and toxicity data
    • Mechanisms linked to unknown or unsuitable (in the sense defined above) targets


1. The Confidence scores in the ChEMBL database :

0: Target unknown or has yet to be assigned
1: Target assigned is non-molecular
2: Target assigned is subcellular fraction
3: Target assigned is molecular non-protein target
4: Multiple homologous protein targets may be assigned
5: Multiple direct protein targets may be assigned
6: Homologous protein complex subunits assigned
7: Direct protein complex subunits assigned
8: Homologous single protein target assigned
9: Direct single protein target assigned