SCHEMBL8138221

SCHEMBL8138221

COC(=O)Cc1cc(OCC2CN(c3ccc(CNC(=N)N)cc3)C(=O)O2)c(C(=O)O)[nH]1

nearest known ligand 0.41

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 9/20 0.41
PRSS1 P07477 9/20 0.41
PRSS2 P07478 9/20 0.41
ITGA2B P08514 9/20 0.41
PRSS3 P35030 9/20 0.41
F10 P00742 8/20 0.41
F2 P00734 1/20 0.41
GRM2 Q14416 9/20 0.40

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
SCHEMBL8153009 0.93 F10 (0.42) ITGB3PRSS1PRSS2ITGA2BPRSS3
SCHEMBL8147245 0.89 ITGB3 (0.46) ITGB3PRSS1PRSS2ITGA2BPRSS3
SCHEMBL8144596 0.89 GRM2 (0.44) GRM2
SCHEMBL8137990 0.84 GRM2 (0.45) GRM2
SCHEMBL8145755 0.83 GRM2 (0.43) ITGB3PRSS1PRSS2ITGA2BPRSS3
SCHEMBL8153571 0.83 F10 (0.44) ITGB3PRSS1PRSS2ITGA2BPRSS3
SCHEMBL8151692 0.83 F10 (0.44) ITGB3PRSS1PRSS2ITGA2BPRSS3
SCHEMBL8151447 0.83 F10 (0.44) ITGB3PRSS1PRSS2ITGA2BPRSS3
SCHEMBL8150885 0.83 F10 (0.41) ITGB3PRSS1PRSS2ITGA2BPRSS3
SCHEMBL8144678 0.82 GRM2 (0.46) ITGB3PRSS1PRSS2ITGA2BPRSS3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6028090-A Adhesion receptor antagonists III MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2000-02-22 US disclosed
US-5723480-A Adhesion receptor antagonists III MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1998-03-03 US disclosed
US-5561148-A Adhesion receptor antagonists III MERCK PATENT GESELLSCHAFT MIT BESHRANKTER HAFTUNG (DE) 1996-10-01 US disclosed