SCHEMBL5700971

SCHEMBL5700971

COc1cc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NC(=O)c3cccs3)cc2)ccc1NC(=O)Nc1ccccc1C

nearest known ligand 0.69

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 13/20 0.69
ITGA4 P13612 13/20 0.69
ITGB7 P26010 1/20 0.51
KMT2A Q03164 4/20 0.48
KDM4E B2RXH2 1/20 0.48
ALDH1A1 P00352 1/20 0.48
PKM P14618 1/20 0.48
MEN1 O00255 3/20 0.45
KLK7 P49862 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.44

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
SCHEMBL5701051 1.00 ITGB1 (0.69) ITGB1ITGA4ITGB7KMT2AKDM4E
SCHEMBL5701066 0.94 ITGB1 (0.63) ITGB1ITGA4ITGB7KMT2AKDM4E
SCHEMBL5701069 0.94 ITGB1 (0.63) ITGB1ITGA4ITGB7KMT2AKDM4E
SCHEMBL7585955 0.89 ITGB1 (0.57) ITGB1ITGA4ITGB7KMT2AKDM4E
SCHEMBL7425925 0.89 ITGB1 (0.59) ITGB1ITGA4KMT2AKDM4EALDH1A1
SCHEMBL5700767 0.89 ITGB1 (0.76) ITGB1ITGA4ITGB7KMT2AMEN1
SCHEMBL5700774 0.89 ITGB1 (0.76) ITGB1ITGA4ITGB7KMT2AMEN1
SCHEMBL5701093 0.88 ITGB1 (0.76) ITGB1ITGA4ITGB7KMT2AMEN1
SCHEMBL5701082 0.88 ITGB1 (0.76) ITGB1ITGA4ITGB7KMT2AMEN1
SCHEMBL5700979 0.88 ITGB1 (0.78) ITGB1ITGA4ITGB7KMT2AALDH1A1

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

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