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SCHEMBL5813488

SCHEMBL5813488

CCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(OC)cc12.CCCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(OC)cc12.CCCCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(OC)cc12.COc1c(Cl)cc2c(c1C)c(OC(C)=O)c(C)n2C(=S)c1ccc(C)cc1.Cc1c(CC(=O)NCCO)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(OC(F)F)cc1

nearest known ligand 0.38

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 19/20 0.38
▸ PTGS1 P23219 4/20 0.38
▸ HRH4 Q9H3N8 1/20 0.36
▸ HDAC3 O15379 1/20 0.32
▸ HDAC1 Q13547 1/20 0.32
▸ HDAC8 Q9BY41 1/20 0.32
▸ HDAC6 Q9UBN7 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
SCHEMBL5811477 0.82 PTGS2 (0.41) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL5813929 0.78 PTGS2 (0.51) PTGS2PTGS1HRH4
SCHEMBL5813595 0.77 PTGS2 (0.46) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL5812358 0.76 PTGS2 (0.54) PTGS2PTGS1
SCHEMBL5809707 0.74 PTGS2 (0.51) PTGS2PTGS1HRH4
SCHEMBL6423953 0.74 PTGS2 (0.49) PTGS2PTGS1
SCHEMBL5558243 0.74 PTGS2 (0.66) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL5560469 0.73 PTGS2 (0.63) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL6423896 0.73 PPARG (0.38) PTGS2PTGS1
SCHEMBL5559772 0.73 PTGS2 (0.51) PTGS2PTGS1

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
WO-2006050120-A2 SYNTHESIS OF COX-2 AND FAAH INHIBITORS MICROBIA, INC. (US) 2006-05-11 — — WO disclosed