SCHEMBL687774

SCHEMBL687774

COc1ccc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3Br)c2=O)cc1C

nearest known ligand 0.57

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PTGER3 P43115 12/20 0.57
ALDH1A1 P00352 2/20 0.49
TSHR P16473 1/20 0.49
HSD17B10 Q99714 1/20 0.49
ITGB1 P05556 4/20 0.47
ITGA4 P13612 4/20 0.47
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
MAPT P10636 1/20 0.45
KDM4E B2RXH2 2/20 0.43

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
SCHEMBL687721 0.90 PTGER3 (0.62) PTGER3ALDH1A1ITGB1ITGA4MAPT
SCHEMBL687607 0.89 PTGER3 (0.56) PTGER3ALDH1A1TSHRHSD17B10ITGB1
SCHEMBL27587259 0.86 ALDH1A1 (0.55) PTGER3ALDH1A1TSHRHSD17B10MEN1
SCHEMBL686984 0.86 ALDH1A1 (0.55) PTGER3ALDH1A1TSHRHSD17B10MEN1
SCHEMBL687440 0.83 PTGER3 (0.55) PTGER3ALDH1A1ITGB1ITGA4MEN1
SCHEMBL27741941 0.81 ALDH1A1 (0.51) PTGER3ALDH1A1TSHRHSD17B10ITGB1
SCHEMBL27741939 0.81 ALDH1A1 (0.51) PTGER3ALDH1A1TSHRHSD17B10ITGB1
SCHEMBL688360 0.81 PTGER3 (0.62) PTGER3ALDH1A1ITGB1ITGA4KDM4E
SCHEMBL687922 0.80 PTGER3 (0.50) PTGER3ALDH1A1ITGB1ITGA4MEN1
SCHEMBL686756 0.79 ALDH1A1 (0.46) PTGER3ALDH1A1TSHRHSD17B10MEN1

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