SCHEMBL4762072

SCHEMBL4762072

COc1ccc2oc(C(=O)NC(CC(C)C)C(=O)N([C@H]3CCCNCC3=O)S(=O)(=O)c3cccs3)cc2c1

nearest known ligand 0.49

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 14/20 0.49
TAS1R1 Q7RTX1 14/20 0.49
TRPM8 Q7Z2W7 2/20 0.38
CTSK P43235 3/20 0.37
BCAT1 P54687 1/20 0.36
CTSV O60911 1/20 0.36
CTSL P07711 1/20 0.36
CTSB P07858 1/20 0.36
CTSS P25774 1/20 0.36

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
SCHEMBL4762139 0.91 CTSK (0.46) TAS1R3TAS1R1CTSKCTSVCTSL
SCHEMBL4770834 0.90 TAS1R3 (0.51) TAS1R3TAS1R1CTSKBCAT1CTSV
SCHEMBL4770836 0.90 TAS1R3 (0.51) TAS1R3TAS1R1CTSKBCAT1CTSV
SCHEMBL4770805 0.88 TAS1R3 (0.49) TAS1R3TAS1R1CTSKBCAT1CTSV
SCHEMBL4770801 0.88 TAS1R3 (0.49) TAS1R3TAS1R1CTSKBCAT1CTSV
SCHEMBL4769990 0.88 TAS1R3 (0.50) TAS1R3TAS1R1CTSKCTSLCTSS
SCHEMBL4765650 0.88 TAS1R3 (0.50) TAS1R3TAS1R1CTSKCTSLCTSS
SCHEMBL4765077 0.88 ALDH1A1 (0.37) TAS1R3TAS1R1CTSK
SCHEMBL4761901 0.87 TAS1R3 (0.48) TAS1R3TAS1R1CTSKBCAT1CTSL
SCHEMBL4761899 0.87 TAS1R3 (0.48) TAS1R3TAS1R1CTSKBCAT1CTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1320370-A4 METHOD OF TREATMENT SMITHKLINE BEECHAM CORP (US) 2008-10-22 EP disclosed
EP-1320370-A1 METHOD OF TREATMENT SmithKline Beecham Corporation (US) 2003-06-25 EP disclosed
EP-1158986-A4 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORP (US) 2002-03-27 EP disclosed
WO-2002017924-A1 METHOD OF TREATMENT SMITHKLINE BEECHAM CORPORATION (GB) 2002-03-07 WO disclosed
EP-1158986-A1 PROTEASE INHIBITORS SmithKline Beecham Corporation (US) 2001-12-05 EP disclosed
WO-2000038687-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2000-07-06 WO disclosed