SCHEMBL3858460

SCHEMBL3858460

CC(=O)Oc1ccccc1CN[C@@H](CC(=O)O)C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 1/20 0.44
ITGB7 P26010 1/20 0.44
ALDH1A1 P00352 3/20 0.43
GAA P10253 3/20 0.43
HPGD P15428 3/20 0.42
KDM4E B2RXH2 3/20 0.42
HSD17B10 Q99714 3/20 0.42
PTGS2 P35354 3/20 0.42
ESR1 P03372 1/20 0.42
ITGB3 P05106 1/20 0.42
ITGA2B P08514 1/20 0.42
HMGB1 P09429 1/20 0.42
TSHR P16473 1/20 0.42
GGT1 P19440 1/20 0.42
PTGS1 P23219 1/20 0.42
BLM P54132 1/20 0.42
NAPRT Q6XQN6 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
ATM Q13315 2/20 0.40
L3MBTL1 Q9Y468 2/20 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
SCHEMBL3858453 1.00 ITGA4 (0.44) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3864447 0.90 ALDH1A1 (0.42) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3864443 0.90 ALDH1A1 (0.42) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3859672 0.88 PDCD1 (0.50) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3859676 0.88 PDCD1 (0.50) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3858901 0.88 ITGA4 (0.44) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3858906 0.88 ITGA4 (0.44) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3855135 0.87 FOLH1 (0.45) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3855138 0.87 FOLH1 (0.45) ITGA4ITGB7ALDH1A1GAAHPGD
SCHEMBL3857454 0.85 ITGA4 (0.57) ITGA4ITGB7ALDH1A1GAAHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1843661-A4 COMPOSITIONS COMPRISING O-ACETYLSALICYL DERIVATIVES OF AMINOCARBOHYDRATES AND AMINO ACIDS YU RUEY J (US) 2009-01-14 EP claimed
EP-1843661-A2 COMPOSITIONS COMPRISING O-ACETYLSALICYL DERIVATIVES OF AMINOCARBOHYDRATES AND AMINO ACIDS Yu, Ruey J., Dr. (US) 2007-10-17 EP claimed
US-20060166901-A1 Compositions comprising O-acetylsalicyl derivatives of aminocarbohydrates and amino acids YU RUEY J 2006-07-27 US claimed
WO-2006074114-A2 COMPOSITIONS COMPRISING O-ACETYLSALICYL DERIVATIVES OF AMINOCARBOHYDRATES AND AMINO ACIDS YU RUEY J (US) 2006-07-13 WO claimed
EP-1843661-A4 COMPOSITIONS COMPRISING O-ACETYLSALICYL DERIVATIVES OF AMINOCARBOHYDRATES AND AMINO ACIDS YU RUEY J (US) 2009-01-14 EP disclosed
EP-1843661-A2 COMPOSITIONS COMPRISING O-ACETYLSALICYL DERIVATIVES OF AMINOCARBOHYDRATES AND AMINO ACIDS Yu, Ruey J., Dr. (US) 2007-10-17 EP disclosed
US-20060166901-A1 Compositions comprising O-acetylsalicyl derivatives of aminocarbohydrates and amino acids YU RUEY J 2006-07-27 US disclosed
WO-2006074114-A2 COMPOSITIONS COMPRISING O-ACETYLSALICYL DERIVATIVES OF AMINOCARBOHYDRATES AND AMINO ACIDS YU RUEY J (US) 2006-07-13 WO disclosed