ChEMBL data set

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

Data in TargetMine

TargetMine incorporates the targets of all species in the ChEMBL data set, however in order to retrieve reliable targeting annotations, the following filters were applied when extracting the compound-target associations.

  1. Confidence score ≥ 4  [note 1]
  2. Assay type is ‘Binding’
  3. Target type is ‘SINGLE PROTEIN’
  4. Standard types are ‘IC50′,’Kd’, ‘Ki’, ‘EC50′ and ‘AC50′ and the activity less than 10,000 nM

 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