SCHEMBL5700972

SCHEMBL5700972

CC(=O)N[C@H](CC(=O)O)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c([S+](C)[O-])c2)cc1

nearest known ligand 0.57

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 20/20 0.57
ITGA4 P13612 20/20 0.57
ITGB7 P26010 1/20 0.49

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
SCHEMBL5700975 1.00 ITGB1 (0.57) ITGB1ITGA4ITGB7
SCHEMBL5701040 0.92 ITGB1 (0.53) ITGB1ITGA4ITGB7
SCHEMBL5701042 0.92 ITGB1 (0.53) ITGB1ITGA4ITGB7
SCHEMBL5701118 0.90 ITGB1 (0.65) ITGB1ITGA4ITGB7
SCHEMBL7386701 0.90 ITGB1 (0.65) ITGB1ITGA4ITGB7
SCHEMBL5701016 0.85 ITGB1 (0.78) ITGB1ITGA4ITGB7
SCHEMBL5700943 0.85 ITGB1 (0.59) ITGB1ITGA4ITGB7
SCHEMBL5700979 0.85 ITGB1 (0.78) ITGB1ITGA4ITGB7
SCHEMBL5701121 0.85 ITGB1 (0.59) ITGB1ITGA4ITGB7
SCHEMBL5701113 0.85 ITGB1 (0.59) ITGB1ITGA4ITGB7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1027328-B1 SUBSTITUTED ANILIDES AVENTIS PHARMA LTD (GB) 2006-08-23 EP disclosed
US-6479519-B1 INHIBITORS OF CELL ADHESION; TREATMENT OF ASTHMA OR INFLAMMATORY BOWEL DISEASE AVENTIS PHARMA LIMITED (GB) 2002-11-12 US disclosed