SCHEMBL1857249

SCHEMBL1857249

CCCCCCCCCCCc1noc(-c2cccc(C[N+]([O-])(CC(=O)O)Cc3ccc(C(F)(F)F)cc3)c2)n1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARG P37231 5/20 0.42
PPARA Q07869 5/20 0.42
PPARD Q03181 3/20 0.42
SPHK1 Q9NYA1 3/20 0.39
SPHK2 Q9NRA0 2/20 0.39
ALDH1A1 P00352 2/20 0.39
CHRM2 P08172 3/20 0.38
CHRM4 P08173 3/20 0.38
CHRM5 P08912 3/20 0.38
CHRM1 P11229 3/20 0.38
CHRM3 P20309 3/20 0.38
PLK1 P53350 1/20 0.38
KDM4E B2RXH2 1/20 0.36
NPC1 O15118 1/20 0.36
MAPT P10636 1/20 0.36
PKM P14618 1/20 0.36
HPGD P15428 1/20 0.36
RAB9A P51151 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
HSD17B10 Q99714 1/20 0.36

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
SCHEMBL1857251 0.86 PPARG (0.43) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL6715222 0.84 SPHK2 (0.41) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL4325280 0.82 SPHK1 (0.46) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL4669838 0.82 PPARG (0.43) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL6823315 0.81 ALDH1A1 (0.39) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL6823058 0.80 ALDH1A1 (0.40) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL1853829 0.80 SPHK1 (0.44) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL4972282 0.79 SPHK1 (0.42) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL1853294 0.79 PPARG (0.44) PPARGPPARAPPARDSPHK1SPHK2
SCHEMBL6719243 0.79 SPHK1 (0.43) PPARGPPARAPPARDSPHK1SPHK2

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