Table 3 Ten predicted protein targets of Anle138 based on chemical structure-based target prediction with highest activity likelihood (given in ‘probability’ column). Each prediction has an associated applicability domain (ad) estimate from 0 to 100 to infer the confidence in the prediction (with 100 being highest confidence). Also given is the “nearest neighbour” (most structurally similar compound to Anle138b in the training set of each model), with the associated Tanimoto similarity based on their ECFP4 fingerprints. Each target is also annotated with its association with the Open Targets Alzheimer’s Disease (AD) or Tauopathies (Tau) lists
Gene symbol | Activity threshold (μM) | Probability | ad | Nearest neighbour to Anle138b | Tanimoto similarity | AD Gene | Tau gene |
|---|---|---|---|---|---|---|---|
NFKB2 | 10 100 1 | 0.62 0.61 0.51 | 72 72 75 | CHEMBL1567097 | 0.50 | N | N |
ALOX15 | 10 100 1 | 0.60 0.46 0.31 | 66 72 61 | CHEMBL1567097 CHEMBL239677 | 0.50 0.23 | Y | Y |
SENP8 | 100 10 | 0.59 0.40 | 76 82 | CHEMBL1370387 | 0.45 | N | N |
RELA | 1 100 10 | 0.58 0.52 0.42 | 71 69 69 | CHEMBL1567097 | 0.50 | N | N |
RAB9A | 100 | 0.58 | 57 | CHEMBL1567097 | 0.50 | Y | N |
NPC1 | 100 | 0.56 | 58 | CHEMBL1567097 | 0.50 | Y | Y |
SENP6 | 100 | 0.56 | 79 | CHEMBL1370387 | 0.45 | N | N |
NFKB1 | 1 10 100 | 0.52 0.52 0.52 | 73 68 68 | CHEMBL1567097 | 0.50 | N | N |
ATAD5 | 100 | 0.52 | 99 | CHEMBL1567097 | 0.50 | N | N |
CLK1 | 10 1 100 0.1 | 0.52 0.51 0.45 0.44 | 77 91 77 82 | CHEMBL2392365 | 0.41 | Y | Y |