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

 Note

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