SCHEMBL6998753

SCHEMBL6998753

CC(=O)Nc1ccc(C2=C(c3ccc([S+](C)[O-])c(F)c3)OC(C)(C)C2=O)cc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.36
SMN1; SMN2 Q16637 3/20 0.36
HTT P42858 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
ERCC1 P07992 1/20 0.34
ERCC4 Q92889 1/20 0.34
MEN1 O00255 6/20 0.33
KMT2A Q03164 6/20 0.33
ALDH1A1 P00352 5/20 0.33
POLB P06746 2/20 0.33
IL2 P60568 1/20 0.33
KDM4E B2RXH2 2/20 0.33
GAA P10253 1/20 0.33
MAPT P10636 1/20 0.33
HPGD P15428 1/20 0.33
RXFP1 Q9HBX9 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
ACHE P22303 1/20 0.32
NPC1 O15118 1/20 0.32
NFKB1 P19838 1/20 0.32

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
SCHEMBL6995493 0.85 PTGS2 (0.34) PTGS2MEN1KMT2AALDH1A1
SCHEMBL6997346 0.84 PTGS2 (0.32) PTGS2
SCHEMBL6995754 0.83 PGR (0.33) PTGS2
SCHEMBL6994607 0.83 PDE3B (0.30)
SCHEMBL6997310 0.82 PTGS2 (0.39) PTGS2
SCHEMBL7000308 0.82 PIK3CD (0.47) PTGS2SMN1; SMN2HTTL3MBTL1ERCC1
SCHEMBL7002958 0.82 CA2 (0.40) PTGS2SMN1; SMN2HTTL3MBTL1ERCC1
SCHEMBL6997543 0.82 PTGS2 (0.37) PTGS2
SCHEMBL7002390 0.81 PTGS2 (0.45) PTGS2SMN1; SMN2HTTL3MBTL1ERCC1
SCHEMBL6998749 0.81 TP53 (0.33) PTGS2MAPT

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