SCHEMBL4641013

SCHEMBL4641013

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

nearest known ligand 0.34

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 2/20 0.34
ITGAV P06756 2/20 0.34
ITGA2B P08514 2/20 0.34
MAPT P10636 1/20 0.33
SIRT2 Q8IXJ6 1/20 0.33
SIRT1 Q96EB6 1/20 0.33
SIRT3 Q9NTG7 1/20 0.33
KMT2A Q03164 3/20 0.32
MEN1 O00255 1/20 0.32
THRB P10828 2/20 0.32
MTOR P42345 1/20 0.31
RXFP1 Q9HBX9 1/20 0.31
HTR2C P28335 1/20 0.31
STAT3 P40763 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
SCHEMBL4640085 0.93 ITGAV (0.38) ITGB3ITGAVITGA2BMAPTSTAT3
SCHEMBL7702988 0.90 ITGB3 (0.44) ITGB3ITGAVITGA2BMAPT
SCHEMBL4644035 0.90 ITGB3 (0.44) ITGB3ITGAVITGA2BMAPT
SCHEMBL6805791 0.89 ITGB3 (0.44) ITGB3ITGAVITGA2BMAPTSIRT2
SCHEMBL6876023 0.88 SIRT2 (0.36) MAPTSIRT2SIRT1SIRT3KMT2A
Benzene SCHEMBL6882109 0.87 MAPT (0.35) ITGB3ITGAVITGA2BMAPTKMT2A
SCHEMBL6882858 0.86 CHKA (0.34) ITGB3ITGAVITGA2BMAPTSIRT2
SCHEMBL6806629 0.86 TDP1 (0.35) ITGB3ITGAVITGA2BMAPTSIRT2
SCHEMBL6879623 0.85 MAPT (0.34) ITGB3ITGAVITGA2BMAPTSIRT2
SCHEMBL6881802 0.85 ITGB3 (0.36) ITGB3ITGAVITGA2BMAPTSIRT2

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-0853084-B1 Substituted purine derivatives as vitronectin receptor antagonists HOECHST AG (DE) 2008-08-13 EP disclosed
US-6723727-B1 VITRONECTIN RECEPTOR ANTAGONISTS; INHIBITORS OF BONE RESORPTION; OSTEOPOROSIS HOECHST AKTIENGESELLSCHAFT (DE) 2004-04-20 US disclosed
EP-0853084-A2 Substituted purine derivatives as vitronectin receptor antagonists HOECHST AKTIENGESELLSCHAFT (DE) 1998-07-15 EP disclosed