SCHEMBL7235378

SCHEMBL7235378

CC(C)(C)OC(=O)NC(Cc1ccc(OCC2CN(CCCC[N+]3(C(=O)OC(C)(C)C)CCCCC3)C(=O)O2)cc1)C(=O)O

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 4/20 0.45
ITGA2B P08514 4/20 0.45
MAPK1 P28482 2/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
PTPN1 P18031 3/20 0.40
ITGA4 P13612 2/20 0.38
ITGB7 P26010 2/20 0.38
SRC P12931 1/20 0.37
HRH2 P25021 1/20 0.37
HRH1 P35367 1/20 0.37
REN P00797 1/20 0.37
YAP1 P46937 1/20 0.36
ACE P12821 1/20 0.36
HDAC8 Q9BY41 1/20 0.36
APP P05067 1/20 0.35

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
SCHEMBL7230827 0.94 MAPK1 (0.39) ITGB3ITGA2BMAPK1L3MBTL1PTPN1
SCHEMBL7235241 0.88 ITGB3 (0.44) ITGB3ITGA2BMAPK1L3MBTL1ITGA4
SCHEMBL7239126 0.83 MAPK1 (0.41) ITGB3ITGA2BMAPK1L3MBTL1YAP1
SCHEMBL7228788 0.82 HRH2 (0.49) ITGB3ITGA2BMAPK1L3MBTL1PTPN1
SCHEMBL7231440 0.81 HRH2 (0.49) ITGB3ITGA2BMAPK1L3MBTL1PTPN1
SCHEMBL7229936 0.79 YAP1 (0.48) ITGB3ITGA2BMAPK1L3MBTL1PTPN1
SCHEMBL7231433 0.79 ITGB3 (0.47) ITGB3ITGA2BMAPK1L3MBTL1PTPN1
SCHEMBL7229032 0.76 HRH2 (0.47) ITGB3ITGA2BMAPK1L3MBTL1HRH2
SCHEMBL7237702 0.74 HRH2 (0.47) ITGB3ITGA2BMAPK1L3MBTL1HRH2
SCHEMBL7229822 0.73 ITGB3 (0.47) ITGB3ITGA2BMAPK1PTPN1ITGA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6602876-B1 Adhesion receptor antagonists MERCK PATENT GMBH (DE) 2003-08-05 US disclosed
US-6204280-B1 OXAZOLIDINONE DERIVATIVE, ANTICOAGULANT MERCK PATENT GESELLSCHAFT MIT BERSCHRANKTER HAFTUNG (DE) 2001-03-20 US disclosed
EP-0710657-B1 Antagonists of adhesion receptors MERCK PATENT GMBH (DE) 1998-08-26 EP disclosed
EP-0710657-A1 Antagonists of adhesion receptors MERCK PATENT GmbH (DE) 1996-05-08 EP disclosed