SCHEMBL1851799

SCHEMBL1851799

CCCCCOc1ccc(C#Cc2ccc(C[N+]([O-])(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ACACB O00763 10/20 0.44
MAOB P27338 1/20 0.41
PTGES O14684 2/20 0.41
ALOX5 P09917 2/20 0.41
PPARG P37231 1/20 0.41
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
FAAH O00519 1/20 0.40
PLA2G4B P0C869 1/20 0.40
CYP1A1 P04798 1/20 0.39
CYP1B1 Q16678 1/20 0.39
PSEN1 P49768 1/20 0.39

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
SCHEMBL1856893 0.90 ALOX5 (0.42) ACACBMAOBPTGESALOX5PPARG
SCHEMBL1851797 0.84 ALOX5 (0.43) ACACBPTGESALOX5PPARGFAAH
SCHEMBL1851802 0.75 PTGES (0.44) ACACBPTGESALOX5PPARGMEN1
SCHEMBL5045341 0.75 PPARA (0.44) ACACBPPARGPLA2G4B
SCHEMBL6023332 0.74 NR5A1 (0.42) ACACBFAAHPLA2G4B
SCHEMBL5039929 0.74 S1PR2 (0.49) ACACBFAAH
SCHEMBL1853816 0.74 PTGES (0.43) ACACBPTGESALOX5PPARGPLA2G4B
SCHEMBL28423723 0.73 NR5A1 (0.56) PLA2G4BCYP1A1CYP1B1
SCHEMBL1855304 0.73 ACACB (0.42) ACACBPTGESFAAH
SCHEMBL1855943 0.72 ACACB (0.42) ACACBPTGESFAAHPLA2G4B

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-1470102-B1 SUBSTITUTED METHYLENE AMIDE DERIVATIVES AS MODULATORS OF PROTEIN TYROSINE PHOSPHATASES (PTPS) MERCK SERONO SA (CH) 2011-05-25 EP disclosed