SCHEMBL688135

SCHEMBL688135

COc1cc(OC)cc([C@H](CC(=O)O)NC(=O)Nc2cccn(CC3=CC=CCC3=S)c2=O)c1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGER3 P43115 15/20 0.45
KDM4E B2RXH2 6/20 0.45
ALDH1A1 P00352 5/20 0.45
MEN1 O00255 4/20 0.45
KMT2A Q03164 4/20 0.45
MAPT P10636 4/20 0.43
MAPK1 P28482 2/20 0.43
RECQL P46063 1/20 0.43
RAB9A P51151 1/20 0.42
CASP1 P29466 1/20 0.40
HSD17B10 Q99714 1/20 0.40
GAA P10253 1/20 0.40
HPGD P15428 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40

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
SCHEMBL687241 0.94 PTGER3 (0.50) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL687937 0.93 PTGER3 (0.45) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL687885 0.91 PTGER3 (0.40) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL687832 0.89 PTGER3 (0.41) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL687918 0.87 KDM4E (0.44) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL688384 0.87 KDM4E (0.42) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL687577 0.86 PTGER3 (0.44) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL686747 0.85 MEN1 (0.39) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL688851 0.84 PTGER3 (0.43) PTGER3KDM4EALDH1A1MEN1KMT2A
SCHEMBL688595 0.84 PTGER3 (0.49) PTGER3KDM4EALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1203766-B1 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS INC (US) 2012-02-29 EP disclosed
EP-1176956-B1 CARBOXYLIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS ENCYSIVE PHARMACEUTICALS INC (US) 2008-01-09 EP disclosed
EP-1203766-A2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors TEXAS BIOTECHNOLOGY CORPORATION (US) 2002-05-08 EP disclosed