SCHEMBL4428453

SCHEMBL4428453

CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1cccc(NCC2=CC=CCC2=S)c1=O

nearest known ligand 0.38

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 9/20 0.38
GAA P10253 1/20 0.36
ITGB3 P05106 8/20 0.36
ITGAV P06756 3/20 0.36
ITGA2B P08514 6/20 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
SCHEMBL4428450 0.84 POLB (0.41) CASP1GAAITGB3ITGAVITGA2B
SCHEMBL4434014 0.79 ITGB3 (0.42) CASP1GAAITGB3ITGAVITGA2B
SCHEMBL4436976 0.79 ITGB3 (0.42) CASP1GAAITGB3ITGAVITGA2B
SCHEMBL4429749 0.78 ITGB3 (0.36) GAAITGB3ITGAVITGA2B
SCHEMBL4436920 0.78 GAA (0.42) CASP1GAAITGB3ITGAVITGA2B
SCHEMBL687728 0.78 ITGB3 (0.41) GAAITGB3ITGAVITGA2B
SCHEMBL4436784 0.75 ITGB3 (0.39) GAAITGB3ITGAVITGA2B
SCHEMBL688104 0.74 ITGB3 (0.47) ITGB3ITGAVITGA2B
SCHEMBL4552119 0.74 GAA (0.43) GAAITGB3ITGAVITGA2B
SCHEMBL4431163 0.74 ITGB3 (0.43) CASP1GAAITGB3ITGAVITGA2B

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1189881-B2 PROPANOIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS ENCYSIVE PHARMACEUTICALS INC (US) 2013-01-23 EP disclosed
EP-1213288-B1 Propanoic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS INC (US) 2009-01-14 EP disclosed
EP-1189881-B1 PROPANOIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS TEXAS BIOTECHNOLOGY CORP (US) 2004-09-29 EP disclosed
EP-1213288-A1 Propanoic acid derivatives that inhibit the binding of integrins to their receptors TEXAS BIOTECHNOLOGY CORPORATION (US) 2002-06-12 EP disclosed