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SCHEMBL1983991

SCHEMBL1983991

COc1cc(C(C)(C)c2c[14n]c(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)CC(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1F

nearest known ligand 0.55

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ GPBAR1 Q8TDU6 18/20 0.55
▸ NR1H4 Q96RI1 1/20 0.39

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
SCHEMBL15380202 1.00 GPBAR1 (0.55) GPBAR1NR1H4
SCHEMBL1980522 0.96 GPBAR1 (0.55) GPBAR1NR1H4
SCHEMBL1989135 0.94 GPBAR1 (0.55) GPBAR1
SCHEMBL15380589 0.93 GPBAR1 (0.57) GPBAR1NR1H4
SCHEMBL1988423 0.92 GPBAR1 (0.54) GPBAR1
SCHEMBL13270371 0.91 GPBAR1 (0.59) GPBAR1NR1H4
SCHEMBL15380885 0.91 GPBAR1 (0.54) GPBAR1
SCHEMBL15380855 0.91 GPBAR1 (0.58) GPBAR1NR1H4
SCHEMBL2025856 0.90 GPBAR1 (0.57) GPBAR1NR1H4
SCHEMBL15382878 0.90 GPBAR1 (0.57) GPBAR1NR1H4

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