SCHEMBL6601642

SCHEMBL6601642

N=C(NC(=O)c1ccsc1)c1ccc(N2CC(CN3CCN(CCC(=O)OCc4ccccc4)CC3)OC2=O)cc1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 7/20 0.41
ITGB3 P05106 7/20 0.41
ITGA2B P08514 7/20 0.41
PRSS1 P07477 6/20 0.36
PRSS2 P07478 6/20 0.36
PRSS3 P35030 6/20 0.36
F10 P00742 5/20 0.35
CHRM1 P11229 1/20 0.35
SLC6A2 P23975 1/20 0.35
HRH2 P25021 1/20 0.35
HRH1 P35367 1/20 0.35
TMEM97 Q5BJF2 1/20 0.35
HRH3 Q9Y5N1 1/20 0.35
GRM2 Q14416 1/20 0.35

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
SCHEMBL6601440 0.93 ITGB3 (0.48) SIGMAR1ITGB3ITGA2BPRSS1PRSS2
SCHEMBL6603058 0.92 ITGB3 (0.44) SIGMAR1ITGB3ITGA2BPRSS1PRSS2
SCHEMBL6602517 0.90 ITGB3 (0.51) SIGMAR1ITGB3ITGA2BPRSS1PRSS2
SCHEMBL6602082 0.90 SIGMAR1 (0.49) SIGMAR1ITGB3ITGA2BPRSS1PRSS2
SCHEMBL6600835 0.89 F10 (0.45) SIGMAR1ITGB3ITGA2BPRSS1PRSS2
SCHEMBL6602131 0.88 ITGB3 (0.45) SIGMAR1ITGB3ITGA2BPRSS1PRSS2
SCHEMBL6601020 0.88 ITGB3 (0.41) SIGMAR1ITGB3ITGA2BPRSS1PRSS2
SCHEMBL6604885 0.88 ITGB3 (0.41) SIGMAR1ITGB3ITGA2BCHRM1SLC6A2
SCHEMBL6600611 0.88 ITGB3 (0.42) SIGMAR1ITGB3ITGA2BPRSS1PRSS2
SCHEMBL6605994 0.87 ITGB3 (0.48) SIGMAR1ITGB3ITGA2BPRSS1PRSS2

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