SCHEMBL8975759

SCHEMBL8975759

COC(=O)C1(C(=O)OC)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(C)(=O)=O)cc2)=C1

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 9/20 0.50
PTGDR2 Q9Y5Y4 1/20 0.46
KIF11 P52732 2/20 0.44
AKR1C3 P42330 1/20 0.44
MMP1 P03956 1/20 0.44
MMP2 P08253 1/20 0.44
MMP3 P08254 1/20 0.44
MMP7 P09237 1/20 0.44
MMP9 P14780 1/20 0.44
MMP13 P45452 1/20 0.44
PTGS1 P23219 1/20 0.44
CYP11B1 P15538 1/20 0.44
CYP11B2 P19099 1/20 0.44

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
SCHEMBL8973781 0.90 KIF11 (0.59) PTGS2KIF11MMP1MMP2MMP3
SCHEMBL8974117 0.88 PTGS2 (0.40) PTGS2PTGDR2MMP1MMP2MMP3
SCHEMBL8974421 0.88 PTGS2 (0.43) PTGS2PTGDR2KIF11PTGS1
SCHEMBL9117985 0.85 KCNH2 (0.51) PTGS2PTGS1
SCHEMBL8974198 0.85 PTGS2 (0.61) PTGS2PTGS1
SCHEMBL8974837 0.84 PTGS2 (0.43) PTGS2PTGS1
SCHEMBL8973759 0.83 POLB (0.41) PTGS2PTGDR2KIF11MMP1MMP2
SCHEMBL8974300 0.82 PTGS2 (0.49) PTGS2AKR1C3MMP1MMP2MMP3
SCHEMBL8973879 0.81 KIF11 (0.45) PTGS2KIF11MMP1MMP2MMP3
SCHEMBL8974645 0.80 PTGS2 (0.57) PTGS2KIF11AKR1C3PTGS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5576339-A Pyridyl substituted cyclopentadienes for the treatment of inflamation HUANG HORNG-CHIH (US) 1996-11-19 US disclosed
WO-1995030656-A1 SUBSTITUTED CYCLOPENTADIENYL COMPOUNDS FOR THE TREATMENT OF INFLAMMATION G.D. SEARLE & CO. (US) 1995-11-16 WO disclosed
US-5418254-A Side effect reduction G. D. SEARLE & CO. (US) 1995-05-23 US disclosed