SCHEMBL2007401

SCHEMBL2007401

COc1cc(-n2c(C(C)(C)c3ccc(Cl)c(Cl)c3)cnc2SCc2c(C(=O)NCC[N+](C)(C)C)ccc(F)c2Cl)ccc1F

nearest known ligand 0.49

Predicted protein targets (top 1)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 19/20 0.49

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
SCHEMBL2007404 0.91 GPBAR1 (0.45) GPBAR1
SCHEMBL1984468 0.90 GPBAR1 (0.51) GPBAR1
SCHEMBL606168 0.83 GPBAR1 (0.54) GPBAR1
SCHEMBL15383100 0.83 GPBAR1 (0.52) GPBAR1
SCHEMBL601478 0.83 GPBAR1 (0.51) GPBAR1
SCHEMBL605231 0.83 GPBAR1 (0.51) GPBAR1
SCHEMBL1983378 0.83 GPBAR1 (0.48) GPBAR1
SCHEMBL1982118 0.82 GPBAR1 (0.61) GPBAR1
SCHEMBL600927 0.82 GPBAR1 (0.56) GPBAR1
Hydrochloric Acid SCHEMBL1981254 0.82 GPBAR1 (0.47) GPBAR1

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-2509960-A1 TGR5 AGONISTS Exelixis, Inc. (US) 2012-10-17 EP disclosed
WO-2011071565-A1 TGR5 AGONISTS EXELIXIS, INC. (US) 2011-06-16 WO disclosed