SCHEMBL6747428

SCHEMBL6747428

Cc1ccc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)cc2F)cc1C#N

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 11/20 0.36
CTSC P53634 2/20 0.32
PIK3CD O00329 1/20 0.32
PIK3CA P42336 1/20 0.32
PIK3CB P42338 1/20 0.32
PIK3CG P48736 1/20 0.32
ALOX5AP P20292 1/20 0.31
FEN1 P39748 1/20 0.31
PTGS1 P23219 2/20 0.31
TBK1 Q9UHD2 1/20 0.31
EPAS1 Q99814 1/20 0.31
CTSK P43235 1/20 0.30
SCN9A Q15858 1/20 0.30

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
SCHEMBL6746666 0.91 PTGS2 (0.36) PTGS2ALOX5APFEN1PTGS1EPAS1
SCHEMBL6743648 0.86 PTGS2 (0.40) PTGS2ALOX5APFEN1PTGS1
SCHEMBL6746028 0.86 PTGS2 (0.49) PTGS2PTGS1
SCHEMBL6746380 0.84 PTGS2 (0.39) PTGS2
SCHEMBL6746854 0.83 PTGS2 (0.49) PTGS2PTGS1
SCHEMBL6747149 0.83 PTGS2 (0.52) PTGS2PTGS1SCN9A
SCHEMBL6750053 0.83 PTGS2 (0.38) PTGS2PTGS1
SCHEMBL6746412 0.81 PTGS2 (0.34) PTGS2CTSCPTGS1EPAS1CTSK
SCHEMBL6745224 0.81 NR1H2 (0.40) PTGS2PIK3CDPIK3CAPIK3CBPIK3CG
SCHEMBL6746140 0.81 EPAS1 (0.37) PIK3CAEPAS1

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
US-6699884-B2 ANTIINFLAMMATORY CYCLOOXYGENASE INHIBITORS. PHARMACIA CORPORATION 2004-03-02 US claimed
US-6699884-B2 ANTIINFLAMMATORY CYCLOOXYGENASE INHIBITORS. PHARMACIA CORPORATION 2004-03-02 US disclosed