SCHEMBL3855403

SCHEMBL3855403

CC(=O)Oc1ccccc1CSCC[C@H](N)C(=O)O

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 5/20 0.42
NOS2 P35228 2/20 0.42
NOS3 P29474 1/20 0.42
NOS1 P29475 1/20 0.42
SLC1A5 Q15758 7/20 0.41
BHMT Q93088 1/20 0.41
BHMT2 Q9H2M3 1/20 0.41
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
ESR1 P03372 1/20 0.40
ITGB3 P05106 1/20 0.40
ITGA2B P08514 1/20 0.40
HMGB1 P09429 1/20 0.40
HPGD P15428 1/20 0.40
TSHR P16473 1/20 0.40
GGT1 P19440 1/20 0.40
PTGS1 P23219 1/20 0.40
BLM P54132 1/20 0.40
NAPRT Q6XQN6 1/20 0.40
HSD17B10 Q99714 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
SCHEMBL3855400 1.00 PTGS2 (0.42) PTGS2NOS2NOS3NOS1SLC1A5
SCHEMBL3855463 0.87 KIF11 (0.46) PTGS2NOS2NOS3NOS1KDM4E
SCHEMBL3855466 0.87 KIF11 (0.46) PTGS2NOS2NOS3NOS1KDM4E
SCHEMBL5925685 0.81 ITGA4 (0.39) PTGS2KDM4EALDH1A1ESR1ITGB3
SCHEMBL5925687 0.81 ITGA4 (0.39) PTGS2KDM4EALDH1A1ESR1ITGB3
SCHEMBL6031809 0.80 PTGS2 (0.50) PTGS2KDM4EALDH1A1ESR1ITGB3
SCHEMBL14599983 0.79 NOS3 (0.56) PTGS2NOS2NOS3NOS1KDM4E
SCHEMBL12667853 0.79 NOS3 (0.56) PTGS2NOS2NOS3NOS1KDM4E
SCHEMBL3857015 0.78 SLC1A5 (0.45) PTGS2NOS2NOS3NOS1SLC1A5
SCHEMBL3857014 0.78 SLC1A5 (0.45) PTGS2NOS2NOS3NOS1SLC1A5

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