SCHEMBL6600835

SCHEMBL6600835

N=C(NC(=O)c1cccs1)c1ccc(N2CC(CN3CCN(CCC(=O)OCc4ccccc4)CC3)OC2=O)cc1

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
F10 P00742 6/20 0.45
SIGMAR1 Q99720 3/20 0.41
ITGB3 P05106 4/20 0.41
ITGA2B P08514 4/20 0.41
MAOB P27338 1/20 0.40
DRD2 P14416 1/20 0.37
DRD3 P35462 1/20 0.37
RAB9A P51151 1/20 0.37
PRSS1 P07477 3/20 0.36
PRSS2 P07478 3/20 0.36
PRSS3 P35030 3/20 0.36
GAA P10253 1/20 0.36

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
SCHEMBL6600726 0.93 ITGB3 (0.48) F10SIGMAR1ITGB3ITGA2BMAOB
SCHEMBL6600105 0.91 ITGB3 (0.51) F10SIGMAR1ITGB3ITGA2BMAOB
SCHEMBL6603058 0.90 ITGB3 (0.44) F10SIGMAR1ITGB3ITGA2BPRSS1
SCHEMBL6599380 0.90 F10 (0.49) F10SIGMAR1ITGB3ITGA2BMAOB
SCHEMBL6601642 0.89 SIGMAR1 (0.41) F10SIGMAR1ITGB3ITGA2BPRSS1
SCHEMBL6602131 0.88 ITGB3 (0.45) F10SIGMAR1ITGB3ITGA2BPRSS1
SCHEMBL6602365 0.88 F10 (0.44) F10SIGMAR1ITGB3ITGA2BMAOB
SCHEMBL6600611 0.88 ITGB3 (0.42) F10SIGMAR1ITGB3ITGA2BPRSS1
SCHEMBL6605994 0.87 ITGB3 (0.48) F10SIGMAR1ITGB3ITGA2BPRSS1
SCHEMBL6605240 0.87 F10 (0.46) F10SIGMAR1ITGB3ITGA2BMAOB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0741133-B1 Adhesion receptor antagonists MERCK PATENT GMBH (DE) 2004-01-28 EP disclosed
EP-0741133-A2 Adhesion receptor antagonists MERCK PATENT GmbH (DE) 1996-11-06 EP disclosed