SCHEMBL6602517

SCHEMBL6602517

CCOC(=O)CCN1CCN(CC2CN(c3ccc(C(=N)NC(=O)c4ccsc4)cc3)C(=O)O2)CC1

nearest known ligand 0.51

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 7/20 0.51
ITGA2B P08514 7/20 0.51
SIGMAR1 Q99720 6/20 0.45
PRSS1 P07477 6/20 0.44
PRSS2 P07478 6/20 0.44
PRSS3 P35030 6/20 0.44
F10 P00742 9/20 0.41
F2 P00734 1/20 0.39
GRM2 Q14416 1/20 0.38

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
SCHEMBL6602082 0.94 SIGMAR1 (0.49) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6603873 0.93 SIGMAR1 (0.44) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6602276 0.92 ITGB3 (0.60) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL7313241 0.91 ITGB3 (0.46) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6607037 0.90 SIGMAR1 (0.44) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6600534 0.90 ITGB3 (0.55) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6601642 0.90 SIGMAR1 (0.41) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6600851 0.89 ITGB3 (0.54) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6603444 0.89 ITGB3 (0.54) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6601675 0.89 ITGB3 (0.54) ITGB3ITGA2BSIGMAR1PRSS1PRSS2

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