SCHEMBL7231397

SCHEMBL7231397

CCC(N1CCN(C(=N)N)CC1)N1CC(COc2ccc(CC(N)C(=O)O)cc2)OC1=O

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GRM2 Q14416 9/20 0.40
ITGB3 P05106 1/20 0.36
ITGA2B P08514 1/20 0.36
MAPK1 P28482 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
F2 P00734 2/20 0.34
PRSS1 P07477 1/20 0.34
HRH2 P25021 3/20 0.33
HRH1 P35367 3/20 0.33
HTR2A P28223 1/20 0.33
PTPN1 P18031 1/20 0.33
F10 P00742 1/20 0.33
TPH1 P17752 1/20 0.32

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
SCHEMBL7241291 0.92 GRM2 (0.37) GRM2MAPK1L3MBTL1F2PRSS1
SCHEMBL7238523 0.91 GRM2 (0.41) GRM2ITGB3ITGA2BMAPK1L3MBTL1
SCHEMBL7228296 0.88 GRM2 (0.41) GRM2ITGB3ITGA2BMAPK1L3MBTL1
SCHEMBL7236454 0.87 GRM2 (0.40) GRM2ITGB3ITGA2BMAPK1L3MBTL1
SCHEMBL7228645 0.86 GRM2 (0.41) GRM2ITGB3ITGA2BMAPK1L3MBTL1
SCHEMBL7227410 0.83 GRM2 (0.38) GRM2MAPK1L3MBTL1HRH2HRH1
SCHEMBL7235814 0.82 GRM2 (0.41) GRM2ITGB3ITGA2BMAPK1L3MBTL1
SCHEMBL7228333 0.81 MAPK1 (0.41) GRM2ITGB3ITGA2BMAPK1L3MBTL1
SCHEMBL7238538 0.81 MAPK1 (0.45) GRM2ITGB3ITGA2BMAPK1L3MBTL1
SCHEMBL7228484 0.81 GRM2 (0.41) GRM2ITGB3ITGA2BMAPK1L3MBTL1

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