SCHEMBL6601308

SCHEMBL6601308

CCOC(=O)CCN1CCN(CC2CN(c3ccc(C(=N)NC(=O)c4ccccc4C(F)(F)F)cc3)C(=O)O2)CC1

nearest known ligand 0.49

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 7/20 0.49
ITGA2B P08514 7/20 0.49
PRSS1 P07477 6/20 0.42
PRSS2 P07478 6/20 0.42
PRSS3 P35030 6/20 0.42
F10 P00742 11/20 0.39
SIGMAR1 Q99720 3/20 0.39
CMA1 P23946 1/20 0.39
ALDH1A1 P00352 1/20 0.37
ALOX15 P16050 1/20 0.37

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
SCHEMBL6600947 0.94 ITGB3 (0.49) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6605584 0.93 ITGB3 (0.57) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6600527 0.91 ITGB3 (0.53) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6601862 0.91 ITGB3 (0.51) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6602207 0.89 ITGB3 (0.51) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6601692 0.89 ITGB3 (0.52) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6605092 0.89 ITGB3 (0.52) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6601162 0.88 ITGB3 (0.52) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6601618 0.88 ITGB3 (0.50) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6600851 0.88 ITGB3 (0.54) ITGB3ITGA2BPRSS1PRSS2PRSS3

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