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Sugi Predict / Compounds / SCHEMBL3873191

SCHEMBL3873191

SCHEMBL3873191

CCc1c(Cl)ccc(Nc2ccc(C)cc2CC(=O)O)c1Cl.CCc1c(Cl)ccc(Nc2ccc(C)cc2CC(=O)O)c1F.CCc1ccc(Nc2ccc(C)c(C(F)(F)F)c2F)c(CC(=O)O)c1.CCc1ccc(Nc2ccc(C)cc2CC(=O)O)c(F)c1C(F)(F)F.CCc1ccc(Nc2ccc(CC)c(C(F)(F)F)c2F)c(CC(=O)O)c1.CCc1ccc(Nc2ccc(Cl)c(C)c2F)c(CC(=O)O)c1.CCc1ccc(Nc2ccc(Cl)c(CC)c2Cl)c(CC(=O)O)c1.CCc1ccc(Nc2ccc(Cl)c(CC)c2F)c(CC(=O)O)c1.Cc1ccc(Nc2ccc(C)c(C(F)(F)F)c2F)c(CC(=O)O)c1.Cc1ccc(Nc2ccc(Cl)c(C)c2F)c(CC(=O)O)c1

nearest known ligand 0.41

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 5/20 0.40
▸ ABCB11 O95342 1/20 0.40
▸ PTGS1 P23219 1/20 0.40
▸ PPARG P37231 1/20 0.40
▸ NR1I3 Q14994 1/20 0.40
▸ CLIC1 O00299 1/20 0.33
▸ CXCL8 P10145 1/20 0.33
▸ CLCN2 P51788 1/20 0.33
▸ TP53 P04637 1/20 0.30

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
SCHEMBL3881581 0.90 PTGS2 (0.47) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL5082240 0.86 PTGS2 (0.52) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL10316744 0.84 PTGS2 (0.54) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL3881380 0.82 PTGS2 (0.56) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL3870953 0.81 PTGS2 (0.40) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL3872166 0.79 PTGS2 (0.57) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL3869439 0.79 PTGS2 (0.46) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL3871405 0.79 CXCL8 (0.39) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL3870142 0.79 PTGS2 (0.52) PTGS2ABCB11PTGS1PPARGNR1I3
SCHEMBL3871688 0.79 PTGS2 (0.60) PTGS2ABCB11PTGS1PPARGNR1I3

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-2046723-A2 PHENYLACETIC ACID DERIVATIVES AS COX-2 INHIBITORS Novartis AG (CH) 2009-04-15 — — EP claimed
WO-2008002853-A2 PHENYLACETIC ACID DERIVATIVES AS COX-2 INHIBITORS NOVARTIS AG (CH) 2008-01-03 — — WO claimed