SCHEMBL5700902

SCHEMBL5700902

COC(=O)C[C@@H](NC(C)=O)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(SC)c2)cc1

nearest known ligand 0.55

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 19/20 0.55
ITGA4 P13612 19/20 0.55
ITGB7 P26010 1/20 0.44
MEN1 O00255 1/20 0.40
NPC1 O15118 1/20 0.40
PKM P14618 1/20 0.40
RAB9A P51151 1/20 0.40
KMT2A Q03164 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
SCHEMBL5700912 1.00 ITGB1 (0.55) ITGB1ITGA4ITGB7MEN1NPC1
SCHEMBL5701121 0.92 ITGB1 (0.59) ITGB1ITGA4ITGB7
SCHEMBL5701113 0.92 ITGB1 (0.59) ITGB1ITGA4ITGB7
SCHEMBL5700907 0.92 ITGB1 (0.59) ITGB1ITGA4ITGB7NPC1RAB9A
SCHEMBL5700900 0.88 ITGB1 (0.70) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL5700904 0.88 ITGB1 (0.70) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL5700865 0.87 ITGB1 (0.55) ITGB1ITGA4ITGB7
SCHEMBL5700871 0.87 ITGB1 (0.55) ITGB1ITGA4ITGB7
SCHEMBL5701040 0.85 ITGB1 (0.53) ITGB1ITGA4ITGB7
SCHEMBL5701042 0.85 ITGB1 (0.53) 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