SCHEMBL8095170

SCHEMBL8095170

COc1nc(-c2cc(F)c(C)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)cc1C#N

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 16/20 0.46
PTGS1 P23219 12/20 0.46
KDM4E B2RXH2 2/20 0.44
POLB P06746 1/20 0.44
CNR1 P21554 1/20 0.41
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA9 Q16790 1/20 0.40

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
SCHEMBL8085727 0.91 PTGS2 (0.45) PTGS2PTGS1KDM4EPOLBCNR1
SCHEMBL8086517 0.89 PTGS2 (0.58) PTGS2PTGS1
SCHEMBL8093195 0.88 PTGS2 (0.47) PTGS2PTGS1KDM4EPOLBCNR1
SCHEMBL8093896 0.88 PTGS2 (0.45) PTGS2PTGS1KDM4EPOLBCNR1
SCHEMBL8099377 0.87 KDM4E (0.56) PTGS2PTGS1KDM4EPOLBCNR1
SCHEMBL8093664 0.86 KDM4E (0.45) PTGS2PTGS1KDM4EPOLBCNR1
SCHEMBL8092791 0.86 PTGS2 (0.47) PTGS2PTGS1KDM4EPOLBCNR1
SCHEMBL8096123 0.85 PTGS2 (0.47) PTGS2PTGS1KDM4EPOLBCNR1
SCHEMBL8100868 0.85 CA2 (0.51) PTGS2KDM4EPOLBCNR1CA12
SCHEMBL8095836 0.85 KDM4E (0.45) KDM4EPOLBCNR1CA12CA1

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-0808304-B1 2,3-SUBSTITUTED PYRIDINES FOR THE TREATMENT OF INFLAMMATION SEARLE & CO (US) 2000-12-27 EP claimed
EP-0808304-B1 2,3-SUBSTITUTED PYRIDINES FOR THE TREATMENT OF INFLAMMATION SEARLE & CO (US) 2000-12-27 EP disclosed
EP-0808304-A1 2,3-SUBSTITUTED PYRIDINES FOR THE TREATMENT OF INFLAMMATION G.D. SEARLE & CO. (US) 1997-11-26 EP disclosed
WO-1996024584-A1 2,3-SUBSTITUTED PYRIDINES FOR THE TREATMENT OF INFLAMMATION G.D. SEARLE & CO. (US) 1996-08-15 WO disclosed