SCHEMBL8128945

SCHEMBL8128945

CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARG P37231 1/20 0.45
PPARA Q07869 1/20 0.45
ITGA4 P13612 1/20 0.43
ITGB7 P26010 1/20 0.43
NR1D1 P20393 1/20 0.42
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
GAA P10253 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.39
ALDH1A1 P00352 2/20 0.39
LMNA P02545 2/20 0.39
NPC1 O15118 1/20 0.39
TP53 P04637 1/20 0.39
RAB9A P51151 1/20 0.39
MAPT P10636 1/20 0.39
CRHBP P24387 1/20 0.39
CRHR2 Q13324 1/20 0.39
MMP13 P45452 2/20 0.39
OPRM1 P35372 1/20 0.38
OPRD1 P41143 1/20 0.38

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
SCHEMBL30912560 0.90 ITGA4 (0.45) PPARGPPARAITGA4ITGB7NR1D1
SCHEMBL30912519 0.90 ITGA4 (0.45) PPARGPPARAITGA4ITGB7NR1D1
SCHEMBL28743946 0.86 PPARG (0.44) PPARGPPARAITGA4ITGB7NR1D1
SCHEMBL10785304 0.84 MMP13 (0.43) PPARGPPARAMEN1KMT2AALDH1A1
SCHEMBL25173080 0.83 PPARG (0.40) PPARGPPARAITGA4MMP13
SCHEMBL8766144 0.83 CTSS (0.44) MMP13OPRM1OPRD1
SCHEMBL6661008 0.83 CTSS (0.44) MMP13OPRM1OPRD1
SCHEMBL4778626 0.83 CTSS (0.44) MMP13OPRM1OPRD1
SCHEMBL1401042 0.83 MMP13 (0.46) ITGA4ITGB7ALDH1A1MAPTMMP13
SCHEMBL2476924 0.83 MMP13 (0.46) ITGA4ITGB7ALDH1A1MAPTMMP13

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-1020467-A1 N-ACYLAMINO ACID AMIDE COMPOUNDS AND INTERMEDIATES FOR PREPARATION THEREOF UBE INDUSTRIES LIMITED (JP) 2000-07-19 EP disclosed