SCHEMBL1708320

SCHEMBL1708320

CC(=O)O[C@@H]1COc2cc(N[C@@H]3COc4c(-c5c(C)cc(OCCN(C)C)cc5C)cccc43)ccc21

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 11/20 0.38
HRH3 Q9Y5N1 1/20 0.35
HDAC6 Q9UBN7 1/20 0.34
MAPT P10636 2/20 0.34
ALDH1A1 P00352 1/20 0.34
MAPK1 P28482 1/20 0.34
ROCK2 O75116 3/20 0.33
ROCK1 Q13464 2/20 0.33
BCHE P06276 1/20 0.33
MAOA P21397 1/20 0.33
ACHE P22303 1/20 0.33
MAOB P27338 1/20 0.33
MEN1 O00255 1/20 0.32
GAA P10253 1/20 0.32
KMT2A Q03164 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
RCE1 Q9Y256 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
CD274 Q9NZQ7 1/20 0.32

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
SCHEMBL1708199 0.96 FFAR1 (0.40) FFAR1HRH3HDAC6MAPTALDH1A1
SCHEMBL3719338 0.88 FFAR1 (0.37) FFAR1MAPTALDH1A1MAPK1CD274
SCHEMBL1708449 0.87 FFAR1 (0.38) FFAR1HRH3
SCHEMBL3718225 0.86 FFAR1 (0.37) FFAR1MAPTALDH1A1MAPK1CD274
SCHEMBL1708319 0.86 FFAR1 (0.51) FFAR1
SCHEMBL1708205 0.86 FFAR1 (0.38) FFAR1ROCK2CD274
SCHEMBL1708589 0.86 FFAR1 (0.44) FFAR1MAPTALDH1A1MAPK1CD274
SCHEMBL1707839 0.86 EPHX2 (0.45) FFAR1
SCHEMBL3719197 0.85 FFAR1 (0.35) FFAR1MAPTALDH1A1MAPK1CD274
SCHEMBL1708354 0.84 FFAR1 (0.48) FFAR1MAPTALDH1A1MAPK1KMT2A

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2440541-A1 NOVEL FUSED CYCLIC COMPOUND AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2012-04-18 EP disclosed
WO-2010143733-A1 NOVEL FUSED CYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-12-16 WO disclosed