SCHEMBL6999902

SCHEMBL6999902

C[S+]([O-])c1ccc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)C(C)(C)O2)cc1F

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PGR P06401 1/20 0.34
AKR1C3 P42330 1/20 0.33
AKR1C2 P52895 1/20 0.33
PTGS1 P23219 2/20 0.33
PTGES O14684 1/20 0.33
PTGS2 P35354 1/20 0.33
CTSD P07339 1/20 0.33
BACE1 P56817 1/20 0.33
NOTUM Q6P988 1/20 0.32
BRD4 O60885 1/20 0.32
HCAR3 P49019 1/20 0.31
HCAR2 Q8TDS4 1/20 0.31
MAOB P27338 1/20 0.31
SLC11A2 P49281 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
SCHEMBL6998749 0.89 TP53 (0.33) AKR1C3AKR1C2PTGS2BACE1
SCHEMBL6994703 0.89 PTGES (0.34) PGRAKR1C3AKR1C2PTGS1PTGES
SCHEMBL6994061 0.89 PGR (0.33) PGRCTSDBACE1NOTUMBRD4
SCHEMBL6996081 0.87 PTGS2 (0.44) PGRPTGS1PTGS2
SCHEMBL7003700 0.86 PGR (0.37) PGRPTGS1PTGS2CTSDBACE1
SCHEMBL6997346 0.86 PTGS2 (0.32) PGRPTGS1PTGS2
SCHEMBL7001576 0.85 PGR (0.38) PGRPTGS1PTGS2BACE1
SCHEMBL6997310 0.85 PTGS2 (0.39) PGRPTGS1PTGS2
SCHEMBL7003355 0.83 BRAF (0.33) PTGS1PTGS2
SCHEMBL6995493 0.82 PTGS2 (0.34) PGRPTGS1PTGS2

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