SCHEMBL7145052

SCHEMBL7145052

CCN(CC)c1ccc2c(c1)OC(C(F)(F)F)C(OC(=O)O)=C2

nearest known ligand 0.43

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.43
CA9 Q16790 1/20 0.43
PTGS2 P35354 17/20 0.40
PTGS1 P23219 12/20 0.40
ALDH1A1 P00352 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
MAPT P10636 1/20 0.35

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
SCHEMBL7141028 0.83 PTGS2 (0.55) PTGS2PTGS1
SCHEMBL6092709 0.82 PTGS2 (0.59) PTGS2PTGS1
SCHEMBL6092721 0.82 PTGS2 (0.59) PTGS2PTGS1
SCHEMBL7150416 0.82 PTGS2 (0.52) PTGS2PTGS1
SCHEMBL7150453 0.80 PTGS2 (0.41) PTGS2PTGS1
SCHEMBL7140520 0.79 PTGS2 (0.52) PTGS2PTGS1ALDH1A1
SCHEMBL7143504 0.79 P2RY6 (0.42) PTGS2PTGS1
SCHEMBL7144648 0.79 P2RY6 (0.54) PTGS2PTGS1
SCHEMBL7143301 0.79 PTGS2 (0.42) PTGS2PTGS1
SCHEMBL5644742 0.78 PTGS2 (0.46) CA12CA9PTGS2PTGS1

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-0977748-B1 SUBSTITUTED BENZOPYRAN DERIVATIVES FOR THE TREATMENT OF INFLAMMATION SEARLE & CO (US) 2003-03-26 EP claimed