SCHEMBL5701043

SCHEMBL5701043

COc1cc(CC(=O)Nc2ccc([C@@H](CC(=O)O)N(C)C(C)=O)cc2)ccc1NC(=O)Nc1ccccc1C

nearest known ligand 0.76

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 17/20 0.76
ITGA4 P13612 17/20 0.76
BCHE P06276 1/20 0.47
ACHE P22303 1/20 0.47
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
ITGB7 P26010 1/20 0.46

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
SCHEMBL5701045 1.00 ITGB1 (0.76) ITGB1ITGA4BCHEACHEMEN1
SCHEMBL5700811 0.93 ITGB1 (0.68) ITGB1ITGA4BCHEACHEMEN1
SCHEMBL5700813 0.93 ITGB1 (0.68) ITGB1ITGA4BCHEACHEMEN1
SCHEMBL7426753 0.89 ITGB1 (0.64) ITGB1ITGA4BCHEACHEMEN1
SCHEMBL5701104 0.89 ITGB1 (0.73) ITGB1ITGA4BCHEACHEMEN1
SCHEMBL7420868 0.88 ITGA4 (0.61) ITGB1ITGA4MEN1KMT2A
SCHEMBL5700942 0.87 ITGB1 (0.85) ITGB1ITGA4MEN1KMT2A
SCHEMBL5700911 0.85 ITGB1 (0.82) ITGB1ITGA4MEN1KMT2AITGB7
SCHEMBL7387404 0.85 ITGB1 (0.66) ITGB1ITGA4MEN1KMT2AITGB7
SCHEMBL5700979 0.85 ITGB1 (0.78) ITGB1ITGA4MEN1KMT2AITGB7

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