SCHEMBL8629948

SCHEMBL8629948

COc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)nn(CC#N)c2C#N)cc1F

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 11/20 0.45
PTGS1 P23219 8/20 0.45
F10 P00742 2/20 0.38
ALOX5AP P20292 2/20 0.38
FEN1 P39748 2/20 0.38
KDM1A O60341 2/20 0.37
KCNH2 Q12809 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
ABCB11 O95342 1/20 0.36
ALDH1A1 P00352 1/20 0.36
GRM2 Q14416 1/20 0.36

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
SCHEMBL8635602 0.92 PTGS2 (0.46) PTGS2PTGS1F10KDM1AKCNH2
SCHEMBL8629941 0.90 PTGS2 (0.46) PTGS2PTGS1F10ALOX5APFEN1
SCHEMBL8634520 0.90 PTGS2 (0.44) PTGS2PTGS1F10KDM1AKCNH2
SCHEMBL8634717 0.88 PTGS2 (0.43) PTGS2PTGS1F10KDM1AKCNH2
SCHEMBL8630167 0.88 PTGS2 (0.44) PTGS2PTGS1F10ALOX5APFEN1
SCHEMBL8631727 0.88 PTGS2 (0.44) PTGS2PTGS1F10ALOX5APFEN1
SCHEMBL8631949 0.88 PTGS2 (0.46) PTGS2PTGS1F10ALOX5APFEN1
SCHEMBL7780780 0.85 PTGS2 (0.50) PTGS2PTGS1ABCB11ALDH1A1
SCHEMBL8629873 0.84 PTGS2 (0.41) PTGS2PTGS1F10ALOX5APFEN1
SCHEMBL8632244 0.83 PTGS2 (0.45) PTGS2PTGS1F10ALOX5APFEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5756530-A NON-STEROIDAL ANTIINFLAMMATORY AGENTS WITH REDUCED SIDE EFFECTS G. D. SEARLE & CO. (US) 1998-05-26 US disclosed