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.
- 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’.
- Activity and Mechanism data are included only if they are linked to the stored compound-target pairs.
- All the other properties directly linked to a compound (not via targets) are included, such as:
- ATC code
- targets from all species
- all assay types including ADME and toxicity
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