SCHEMBL12820475

SCHEMBL12820475

COC(=O)CCCc1cc(Cl)ccc1NC(=O)C(F)(F)F

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 2/20 0.45
▸ PDK1 Q15118 2/20 0.42
▸ PDK2 Q15119 2/20 0.42
▸ PDK3 Q15120 2/20 0.42
▸ PDK4 Q16654 2/20 0.42
▸ GAA P10253 1/20 0.40
▸ MEN1 O00255 2/20 0.40
▸ KMT2A Q03164 2/20 0.40
▸ HTT P42858 1/20 0.40
▸ L3MBTL1 Q9Y468 2/20 0.39
▸ NR1H2 P55055 1/20 0.38
▸ NR1H3 Q13133 1/20 0.38
▸ CYP1A2 P05177 2/20 0.38
▸ CYP2C19 P33261 2/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CNR2 P34972 1/20 0.38
▸ GRM5 P41594 1/20 0.38
▸ EGFR P00533 1/20 0.37
▸ CYP2C9 P11712 1/20 0.36

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL12850045 0.78 MAPT (0.41) MAPTPDK1PDK2PDK3PDK4
SCHEMBL13002998 0.75 MAPT (0.52) MAPTGAAMEN1KMT2AL3MBTL1
SCHEMBL7897889 0.73 MAPT (0.57) MAPTGAAMEN1KMT2AL3MBTL1
SCHEMBL11025738 0.72 CYP1A2 (0.50) MAPTGAAMEN1KMT2AL3MBTL1
SCHEMBL5000599 0.72 ALOX15 (0.50) MAPTPDK1PDK2PDK3PDK4
SCHEMBL16983107 0.71 MAPK1 (0.55) MAPTPDK1PDK2PDK3PDK4
SCHEMBL1629235 0.71 POLQ (0.48) MAPTHTTCYP1A2CYP2C19CYP3A4
SCHEMBL4659391 0.71 MAPT (0.48) MAPTMEN1KMT2AL3MBTL1
SCHEMBL28091743 0.71 PDK1 (0.69) MAPTPDK1PDK2PDK3PDK4
SCHEMBL13713255 0.71 GRM5 (0.56) MAPTHTTGRM5

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2011035417-A1 HSP-90 BINDING COMPOUNDS, COMPOSITIONS THEREOF, AND THEIR USE FN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISEASES AEGERA THERAPEUTICS INC. (CA) 2011-03-31 — — WO disclosed
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