SCHEMBL6994061

SCHEMBL6994061

C[S+]([O-])c1ccc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)C(C)(C)O2)cc1Br

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PGR P06401 1/20 0.33
CA12 O43570 1/20 0.32
CA9 Q16790 1/20 0.32
CTSD P07339 1/20 0.32
BACE1 P56817 1/20 0.32
NOTUM Q6P988 1/20 0.32
BRD4 O60885 1/20 0.31
KDM4E B2RXH2 1/20 0.31
MEN1 O00255 1/20 0.31
ALDH1A1 P00352 1/20 0.31
CYP1A2 P05177 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
HTT P42858 1/20 0.31
KMT2A Q03164 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NR1H4 Q96RI1 1/20 0.31
HCAR3 P49019 1/20 0.31
HCAR2 Q8TDS4 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
SCHEMBL6999902 0.89 PGR (0.34) PGRCTSDBACE1NOTUMBRD4
SCHEMBL6994703 0.88 PTGES (0.34) PGRCTSDBACE1NOTUMBRD4
SCHEMBL7001798 0.87 PTGS2 (0.43) PGR
SCHEMBL7003700 0.85 PGR (0.37) PGRCA12CA9CTSDBACE1
SCHEMBL6996452 0.85 HK2 (0.33)
SCHEMBL7001428 0.85 PGR (0.38) PGRALDH1A1CYP1A2KMT2ASMN1; SMN2
SCHEMBL7001146 0.84 PTGS2 (0.38) PGRCTSDBACE1MEN1KMT2A
SCHEMBL7001554 0.83 PTGES2 (0.39) PGRCTSDBACE1BRD4KDM4E
SCHEMBL7002885 0.82 PTGS2 (0.33) PGR
SCHEMBL6997177 0.81 PTGS2 (0.35) PGR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1109799-B1 4,5-DIARYL-3(2H)-FURANONE DERIVATIVES AS CYCLOOXYGENASE-2 INHIBITORS PACIFIC CORP (KR) 2003-12-17 EP claimed
US-6492416-B1 TREATING INFLAMMATION AND ASSOCIATED DISORDERS PACIFIC CORPORATION (KR) 2002-12-10 US claimed
EP-1109799-B1 4,5-DIARYL-3(2H)-FURANONE DERIVATIVES AS CYCLOOXYGENASE-2 INHIBITORS PACIFIC CORP (KR) 2003-12-17 EP disclosed
US-6492416-B1 TREATING INFLAMMATION AND ASSOCIATED DISORDERS PACIFIC CORPORATION (KR) 2002-12-10 US disclosed