SCHEMBL8644075

SCHEMBL8644075

O=S(=O)(Nn1nc(C(F)(F)F)cc1C1CC=CCC1)c1ccccc1

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.35
CRACR2A Q9BSW2 6/20 0.33
FFAR4 Q5NUL3 1/20 0.33
ORAI1 Q96D31 2/20 0.33
AKR1C3 P42330 1/20 0.32
ALOX15 P16050 1/20 0.32
RBP4 P02753 1/20 0.32
S1PR1 P21453 1/20 0.32
MCOLN2 Q8IZK6 1/20 0.32
MCOLN3 Q8TDD5 1/20 0.32
MCOLN1 Q9GZU1 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
SCHEMBL8637271 0.85 ALOX15 (0.40) CRACR2AFFAR4ORAI1ALOX15MCOLN2
SCHEMBL8639299 0.84 ALOX15 (0.39) CRACR2AFFAR4ORAI1ALOX15MCOLN2
SCHEMBL8641061 0.84 ALOX15 (0.39) CRACR2AFFAR4ORAI1ALOX15MCOLN2
SCHEMBL8641444 0.82 CRACR2A (0.36) PTGS2CRACR2AFFAR4S1PR1
SCHEMBL8637619 0.80 ALOX15 (0.34) PTGS2CRACR2AFFAR4ORAI1ALOX15
SCHEMBL8644078 0.74 PTGS2 (0.39) PTGS2CRACR2AORAI1
SCHEMBL8688888 0.72 ALDH1A1 (0.38) PTGS2FFAR4S1PR1MCOLN2MCOLN3
SCHEMBL8640765 0.71 PTGS1 (0.51) PTGS2FFAR4
SCHEMBL6344531 0.70 PTGS2 (0.54) PTGS2ALOX15
SCHEMBL27967579 0.69 PDPK1 (0.45) PTGS2FFAR4ALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5760068-A NONSTEROIDAL ANTIINFLAMMATORY AGENTS WITH REDUCED SIDE EFFECTS G.D. SEARLE & CO. (US) 1998-06-02 US disclosed
US-5756529-A ANTIINFLAMMATORY G.D. SEARLE & CO. (US) 1998-05-26 US disclosed
US-5753688-A ANTIINFLAMMATORY TALLEY JOHN J (US) 1998-05-19 US disclosed
US-5510496-A ANTIINFLAMMATORY AGENTS G.D. SEARLE & CO. (US) 1996-04-23 US disclosed
US-5504215-A Substituted pyrazolyl benzenesulfonamide compounds for the treatment of inflammation G. D. SEARLE & CO. (US) 1996-04-02 US disclosed