SCHEMBL8776868

SCHEMBL8776868

CCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)cc1OC(=O)C(CC)CC

nearest known ligand 0.57

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 6/20 0.57
PTGS1 P23219 4/20 0.57
CNR1 P21554 3/20 0.40
CHRNA7 P36544 6/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
TSHR P16473 1/20 0.38
CA7 P43166 1/20 0.38
CA9 Q16790 1/20 0.38
CDK2 P24941 1/20 0.38
PTGDR2 Q9Y5Y4 1/20 0.37

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
SCHEMBL8776870 0.89 PTGS2 (0.58) PTGS2PTGS1CNR1CHRNA7MEN1
SCHEMBL8094129 0.83 PTGS2 (0.63) PTGS2PTGS1CNR1CHRNA7CA12
SCHEMBL8424482 0.83 PTGS2 (0.47) PTGS2PTGS1CHRNA7MEN1KMT2A
SCHEMBL8086535 0.83 PTGS2 (0.61) PTGS2PTGS1CNR1CHRNA7MEN1
SCHEMBL8093078 0.81 PTGS2 (0.83) PTGS2PTGS1CHRNA7MEN1KMT2A
SCHEMBL8088327 0.81 PTGS2 (0.64) PTGS2PTGS1CHRNA7MEN1KMT2A
SCHEMBL8086946 0.81 PTGS2 (0.57) PTGS2PTGS1CNR1CHRNA7CA12
SCHEMBL8101273 0.80 PTGS2 (0.66) PTGS2PTGS1CNR1CHRNA7CA12
SCHEMBL8088323 0.80 PTGS2 (0.63) PTGS2PTGS1CHRNA7MEN1KMT2A
SCHEMBL8086948 0.79 PTGS2 (0.54) PTGS2PTGS1CNR1CHRNA7MEN1

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
EP-0808304-A1 2,3-SUBSTITUTED PYRIDINES FOR THE TREATMENT OF INFLAMMATION G.D. SEARLE & CO. (US) 1997-11-26 EP claimed
WO-1996024584-A1 2,3-SUBSTITUTED PYRIDINES FOR THE TREATMENT OF INFLAMMATION G.D. SEARLE & CO. (US) 1996-08-15 WO claimed