SCHEMBL6881802

SCHEMBL6881802

CCCS(=O)(=O)N[C@@H](Cn1cnc2c(N3CCC(C(=O)NC4=NCCCN4)CC3)ncnc21)C(=O)OC(C)(C)C

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 6/20 0.36
ITGAV P06756 6/20 0.36
ITGA2B P08514 3/20 0.36
MAPT P10636 1/20 0.34
HTR2C P28335 1/20 0.33
RXFP1 Q9HBX9 1/20 0.33
KMT2A Q03164 3/20 0.31
MEN1 O00255 1/20 0.31
THRB P10828 1/20 0.31
SIRT2 Q8IXJ6 1/20 0.31
SIRT1 Q96EB6 1/20 0.31
SIRT3 Q9NTG7 1/20 0.31

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
SCHEMBL6879623 0.92 MAPT (0.34) ITGB3ITGAVITGA2BMAPTRXFP1
SCHEMBL6873497 0.92 ITGB3 (0.36) ITGB3ITGAVITGA2BMAPTRXFP1
Benzene SCHEMBL6882109 0.91 MAPT (0.35) ITGB3ITGAVITGA2BMAPTKMT2A
SCHEMBL6883915 0.91 ITGB3 (0.43) ITGB3ITGAVITGA2BHTR2CRXFP1
SCHEMBL6882858 0.90 CHKA (0.34) ITGB3ITGAVITGA2BMAPTRXFP1
SCHEMBL6882095 0.90 STS (0.41) ITGB3ITGAVITGA2BMAPTKMT2A
SCHEMBL6884349 0.88 ITGB3 (0.37) ITGB3ITGAVITGA2BMAPTKMT2A
SCHEMBL6880260 0.87 ITGB3 (0.39) ITGB3ITGAVITGA2BMAPTKMT2A
SCHEMBL6873951 0.87 ITGB3 (0.41) ITGB3ITGAVITGA2BMAPT
SCHEMBL6880251 0.86 ITGB3 (0.40) ITGB3ITGAVITGA2BMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6747016-B1 TREATING OSTEOPOROSIS IN WARM-BLOODED ANIMALS AVENTIS PHARMA DEUTSCHLAND GMBH (DE) 2004-06-08 US disclosed
EP-1196416-B1 SUBSTITUTED PURINE DERIVATIVES AS INHIBITORS OF CELL ADHESION AVENTIS PHARMA GMBH (DE) 2004-03-24 EP disclosed
EP-1196416-A1 SUBSTITUTED PURINE DERIVATIVES AS INHIBITORS OF CELL ADHESION Aventis Pharma Deutschland GmbH (DE) 2002-04-17 EP disclosed
WO-2001002399-A1 SUBSTITUTED PURINE DERIVATIVES AS INHIBITORS OF CELL ADHESION AVENTIS PHARMA DEUTSCHLAND GMBH (DE) 2001-01-11 WO disclosed
EP-1065208-A1 Substituted purine derivatives as inhibitors of cell adhesion Aventis Pharma Deutschland GmbH (DE) 2001-01-03 EP disclosed