SCHEMBL6601097

SCHEMBL6601097

COC(=O)C(C)N1CCN(CC2CN(c3ccc(C(=N)NC(=O)OCc4ccccc4)cc3)C(=O)O2)CC1

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 3/20 0.47
ITGA2B P08514 3/20 0.47
SIGMAR1 Q99720 12/20 0.44
HTR2B P41595 1/20 0.40
GRM2 Q14416 2/20 0.39
LMNA P02545 1/20 0.38
MAPT P10636 1/20 0.38
MASP2 O00187 1/20 0.38
F10 P00742 2/20 0.38
PRSS1 P07477 2/20 0.38
PRSS2 P07478 2/20 0.38
PRSS3 P35030 2/20 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
SCHEMBL6602124 0.96 ITGB3 (0.46) ITGB3ITGA2BSIGMAR1HTR2BGRM2
SCHEMBL7319121 0.94 ITGB3 (0.46) ITGB3ITGA2BSIGMAR1HTR2BGRM2
SCHEMBL6605992 0.94 ITGB3 (0.48) ITGB3ITGA2BSIGMAR1HTR2BGRM2
SCHEMBL6600123 0.94 ITGB3 (0.44) ITGB3ITGA2BSIGMAR1HTR2BGRM2
SCHEMBL6601237 0.94 ITGB3 (0.49) ITGB3ITGA2BSIGMAR1HTR2BGRM2
SCHEMBL7639673 0.93 ITGB3 (0.42) ITGB3ITGA2BSIGMAR1HTR2BGRM2
SCHEMBL6601339 0.93 ITGB3 (0.43) ITGB3ITGA2BSIGMAR1HTR2BGRM2
SCHEMBL6599464 0.91 ITGB3 (0.53) ITGB3ITGA2BSIGMAR1GRM2PRSS1
SCHEMBL6601800 0.91 ITGB3 (0.44) ITGB3ITGA2BSIGMAR1HTR2BGRM2
SCHEMBL6605469 0.91 ITGB3 (0.48) ITGB3ITGA2BSIGMAR1HTR2BGRM2

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