SCHEMBL1996932

SCHEMBL1996932

COC(=O)CCc1ccc(OCc2cccc(CNc3nc(-c4ccccc4)c(C)s3)c2)cc1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
VDR P11473 2/20 0.49
PPARD Q03181 1/20 0.49
FFAR1 O14842 15/20 0.48
FFAR4 Q5NUL3 2/20 0.48
AKR1B1 P15121 1/20 0.48
ALDH1A1 P00352 2/20 0.46
MAPK1 P28482 1/20 0.46
HSD17B10 Q99714 1/20 0.46
ALOX5 P09917 1/20 0.44
MEN1 O00255 1/20 0.43
GAA P10253 1/20 0.43
MAPT P10636 1/20 0.43
KMT2A Q03164 1/20 0.43

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
SCHEMBL1996937 0.93 FFAR1 (0.57) FFAR1FFAR4AKR1B1
SCHEMBL2003964 0.93 ALDH1A1 (0.49) VDRPPARDFFAR1FFAR4ALDH1A1
SCHEMBL2007896 0.86 ALDH1A1 (0.51) PPARDFFAR1FFAR4ALDH1A1MAPK1
SCHEMBL2002627 0.85 FFAR1 (0.57) PPARDFFAR1FFAR4AKR1B1ALDH1A1
SCHEMBL1747259 0.79 MEN1 (0.48) VDRPPARDFFAR1FFAR4ALDH1A1
SCHEMBL1744991 0.78 FFAR1 (0.77) FFAR1FFAR4AKR1B1
SCHEMBL1745339 0.77 FFAR1 (0.62) FFAR1FFAR4AKR1B1
SCHEMBL1745420 0.75 FFAR1 (0.60) FFAR1FFAR4AKR1B1
SCHEMBL1745242 0.75 MAPT (0.52) VDRPPARDFFAR1FFAR4ALDH1A1
SCHEMBL1745514 0.75 PPARD (0.46) VDRPPARDFFAR1FFAR4MAPK1

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
US-7960369-B2 Receptor function regulator TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-06-14 US disclosed