SCHEMBL6600611

SCHEMBL6600611

N=C(NC(=O)c1ccco1)c1ccc(N2CC(CN3CCN(CCC(=O)OCc4ccccc4)CC3)OC2=O)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 10/20 0.42
ITGA2B P08514 10/20 0.42
LMNA P02545 1/20 0.40
SIGMAR1 Q99720 3/20 0.39
PRSS1 P07477 9/20 0.39
PRSS2 P07478 9/20 0.39
PRSS3 P35030 9/20 0.39
ALDH1A1 P00352 2/20 0.38
GAA P10253 1/20 0.38
MAPT P10636 1/20 0.38
F10 P00742 6/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
CHRM1 P11229 1/20 0.36
SLC6A2 P23975 1/20 0.36
HRH2 P25021 1/20 0.36
HRH1 P35367 1/20 0.36
TMEM97 Q5BJF2 1/20 0.36
HRH3 Q9Y5N1 1/20 0.36
GRM2 Q14416 1/20 0.36
F2 P00734 1/20 0.36

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
SCHEMBL6600232 0.92 ITGB3 (0.50) ITGB3ITGA2BLMNASIGMAR1PRSS1
SCHEMBL6603058 0.92 ITGB3 (0.44) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6600386 0.92 ITGB3 (0.51) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6603428 0.91 ITGB3 (0.46) ITGB3ITGA2BLMNASIGMAR1PRSS1
SCHEMBL6602131 0.90 ITGB3 (0.45) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6601020 0.90 ITGB3 (0.41) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6605994 0.89 ITGB3 (0.48) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6603381 0.89 ITGB3 (0.44) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL8948760 0.88 ITGB3 (0.46) ITGB3ITGA2BSIGMAR1PRSS1PRSS2
SCHEMBL6604885 0.88 ITGB3 (0.41) ITGB3ITGA2BSIGMAR1CHRM1SLC6A2

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