SCHEMBL5700977

SCHEMBL5700977

COc1cc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NS(=O)(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C

nearest known ligand 0.68

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 15/20 0.68
ITGA4 P13612 15/20 0.68
ITGB3 P05106 2/20 0.48
ITGAV P06756 2/20 0.48
ITGB7 P26010 1/20 0.44
PI4KB Q9UBF8 1/20 0.42
NAMPT P43490 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41

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
SCHEMBL5700988 1.00 ITGB1 (0.68) ITGB1ITGA4ITGB3ITGAVITGB7
SCHEMBL5700888 0.94 ITGB1 (0.61) ITGB1ITGA4ITGB3ITGAVPI4KB
SCHEMBL5700883 0.94 ITGB1 (0.61) ITGB1ITGA4ITGB3ITGAVPI4KB
SCHEMBL5705101 0.93 ITGB1 (0.76) ITGB1ITGA4ITGB3ITGAVITGB7
SCHEMBL5705104 0.93 ITGB1 (0.76) ITGB1ITGA4ITGB3ITGAVITGB7
SCHEMBL7391722 0.91 ITGB1 (0.57) ITGB1ITGA4ITGB3ITGAVPI4KB
SCHEMBL7422070 0.91 ITGB1 (0.59) ITGB1ITGA4ITGB3ITGAVPI4KB
SCHEMBL5700952 0.88 ITGB1 (0.70) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL5700947 0.88 ITGB1 (0.70) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL7387410 0.87 ITGB1 (0.69) ITGB1ITGA4ITGB7MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1027328-B1 SUBSTITUTED ANILIDES AVENTIS PHARMA LTD (GB) 2006-08-23 EP disclosed