SCHEMBL8948612

SCHEMBL8948612

N=C(N)c1ccc(N2CC(CN3CCCC(C(O)C(=O)O)C3)OC2=O)cc1

nearest known ligand 0.49

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 13/20 0.49
ITGA2B P08514 13/20 0.49
F10 P00742 11/20 0.49
PRSS1 P07477 10/20 0.49
PRSS2 P07478 10/20 0.49
PRSS3 P35030 10/20 0.49
F2 P00734 2/20 0.47
SIGMAR1 Q99720 4/20 0.39
HPN P05981 1/20 0.38
HGFAC Q04756 1/20 0.38
ST14 Q9Y5Y6 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
SCHEMBL8948691 0.90 ITGB3 (0.49) ITGB3ITGA2BF10PRSS1PRSS2
SCHEMBL8948653 0.90 ITGB3 (0.51) ITGB3ITGA2BF10PRSS1PRSS2
SCHEMBL8948597 0.87 SIGMAR1 (0.40) ITGB3ITGA2BF10PRSS1PRSS2
SCHEMBL8315424 0.85 ITGB3 (0.58) ITGB3ITGA2BF10PRSS1PRSS2
SCHEMBL8948681 0.84 GRM2 (0.47) SIGMAR1
SCHEMBL8312934 0.83 ITGB3 (0.52) ITGB3ITGA2BF10PRSS1PRSS2
SCHEMBL8317067 0.83 ITGB3 (0.52) ITGB3ITGA2BF10PRSS1PRSS2
SCHEMBL8315429 0.82 PRSS1 (0.49) ITGB3ITGA2BF10PRSS1PRSS2
SCHEMBL8313893 0.82 ITGB3 (0.51) ITGB3ITGA2BF10PRSS1PRSS2
SCHEMBL8316123 0.82 ITGB3 (0.51) ITGB3ITGA2BF10PRSS1PRSS2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5532255-A Adhesion receptor antagonists MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1996-07-02 US disclosed