SCHEMBL6603944

SCHEMBL6603944

CC(C(=O)OCc1ccccc1)N1CCN(CC2CN(c3ccc(C(=N)NS(C)(=O)=O)cc3)C(=O)O2)CC1

nearest known ligand 0.44

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 7/20 0.44
ITGA2B P08514 7/20 0.44
SIGMAR1 Q99720 8/20 0.41
HTR2B P41595 2/20 0.39
PRSS1 P07477 6/20 0.37
PRSS2 P07478 6/20 0.37
PRSS3 P35030 6/20 0.37
F10 P00742 4/20 0.37
GRM2 Q14416 2/20 0.37
F2 P00734 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
SCHEMBL7631923 0.95 ITGB3 (0.41) ITGB3ITGA2BSIGMAR1HTR2BPRSS1
SCHEMBL6602124 0.90 ITGB3 (0.46) ITGB3ITGA2BSIGMAR1HTR2BPRSS1
SCHEMBL6605992 0.90 ITGB3 (0.48) ITGB3ITGA2BSIGMAR1HTR2BPRSS1
SCHEMBL6604678 0.90 ITGB3 (0.53) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6600806 0.90 ITGB3 (0.50) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6603052 0.89 ITGB3 (0.45) ITGB3ITGA2BSIGMAR1HTR2BPRSS1
SCHEMBL6601756 0.88 ITGB3 (0.53) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6601587 0.88 ITGB3 (0.47) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL7307536 0.88 ITGB3 (0.46) ITGB3ITGA2BSIGMAR1HTR2BPRSS1
SCHEMBL7639748 0.88 ITGB3 (0.42) ITGB3ITGA2BSIGMAR1HTR2BPRSS1

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