SCHEMBL6680877

SCHEMBL6680877

N#Cc1ccc2c(c1)C[C@H](OC(=O)O)[C@H](C(F)(F)F)O2

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.45
PNMT P11086 1/20 0.38
P2RY6 Q15077 1/20 0.37
MALT1 Q9UDY8 1/20 0.34
GABRA1 P14867 1/20 0.34
GABRB2 P47870 1/20 0.34
ABCB1 P08183 6/20 0.33
RIPK1 Q13546 1/20 0.33
PTGS1 P23219 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
PTGDR2 Q9Y5Y4 2/20 0.32
RORC P51449 2/20 0.31

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
SCHEMBL6405841 0.82 PTGS2 (0.47) PTGS2PNMTP2RY6MALT1ABCB1
SCHEMBL6683777 0.82 PTGS2 (0.41) PTGS2PNMTP2RY6GABRA1GABRB2
SCHEMBL6409858 0.82 PTGS2 (0.47) PTGS2PNMTP2RY6MALT1ABCB1
SCHEMBL6682272 0.80 PTGS1 (0.46) PTGS2GABRA1GABRB2PTGS1
SCHEMBL31006601 0.73 PNMT (0.48) PTGS2PNMTP2RY6
SCHEMBL6684596 0.71 PTGS2 (0.46) PTGS2PTGS1
SCHEMBL6407893 0.70 PTGS2 (0.47) PTGS2P2RY6PTGS1TDP1
SCHEMBL6406175 0.70 PTGS2 (0.47) PTGS2P2RY6PTGS1TDP1
SCHEMBL6681124 0.70 PTGS2 (0.41) PTGS2PTGS1
SCHEMBL6407324 0.68 FFAR1 (0.42) PTGS2P2RY6PTGS1TDP1

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
EP-1274700-B1 DIHYDROBENZOPYRANS, DIHYDROBENZOTHIOPYRANS, AND TETRAHYDROQUINOLINES FOR THE TREATMENT OF COX-2-MEDIATED DISORDERS PHARMACIA CORP (US) 2004-11-17 EP claimed