Sugi Predict

Sugi Predict / Compounds / SCHEMBL3789464

SCHEMBL3789464

SCHEMBL3789464

COc1cc(-n2c(C(C)(C)c3ccc4onc(N)c4c3)cnc2SCc2c(F)cc(C(=O)[C@@](N)(CCCNC(=N)N)C(=O)O)cc2Cl)ccc1F

nearest known ligand 0.42

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ GPBAR1 Q8TDU6 18/20 0.42
▸ NR1H4 Q96RI1 1/20 0.31

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
SCHEMBL3789576 0.93 GPBAR1 (0.43) GPBAR1NR1H4
SCHEMBL603212 0.88 GPBAR1 (0.43) GPBAR1NR1H4
SCHEMBL10274698 0.88 GPBAR1 (0.43) GPBAR1NR1H4
SCHEMBL3785267 0.85 GPBAR1 (0.42) GPBAR1NR1H4
SCHEMBL15383108 0.85 GPBAR1 (0.46) GPBAR1NR1H4
SCHEMBL12592609 0.84 GPBAR1 (0.46) GPBAR1NR1H4
Hydrochloric Acid SCHEMBL15380881 0.84 GPBAR1 (0.45) GPBAR1NR1H4
SCHEMBL604891 0.82 GPBAR1 (0.46) GPBAR1NR1H4
SCHEMBL10277431 0.80 GPBAR1 (0.44) GPBAR1NR1H4
SCHEMBL15383111 0.77 GPBAR1 (0.48) 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-2396304-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY Exelixis, Inc. (US) 2011-12-21 — — EP claimed
WO-2010093845-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY EXELIXIS, INC. (US) 2010-08-19 — — WO claimed