SCHEMBL2440322

SCHEMBL2440322

CCc1c(NCC(NC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1

nearest known ligand 0.48

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ITGAV P06756 17/20 0.48
ITGB6 P18564 15/20 0.48
ITGB3 P05106 3/20 0.48
ITGA5 P08648 2/20 0.48
ITGB1 P05556 1/20 0.48
ITGB5 P18084 1/20 0.48
ITGB8 P26012 1/20 0.48
ALDH1A1 P00352 2/20 0.35
CXCR4 P61073 1/20 0.34

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
SCHEMBL275989 1.00 ITGAV (0.48) ITGAVITGB6ITGB3ITGA5ITGB1
Trifluoroacetic Acid SCHEMBL3222689 0.97 ITGAV (0.46) ITGAVITGB6ITGB3ITGA5ITGB1
SCHEMBL275499 0.92 ITGAV (0.43) ITGAVITGB6ITGB3ITGA5ITGB1
SCHEMBL328214 0.86 ITGAV (0.50) ITGAVITGB6ITGB3ITGA5ITGB1
SCHEMBL328142 0.86 ITGAV (0.50) ITGAVITGB6ITGB3ITGA5ITGB1
SCHEMBL13003793 0.86 ITGAV (0.50) ITGAVITGB6ITGB3ITGA5ITGB1
SCHEMBL8268188 0.85 ITGAV (0.52) ITGAVITGB6ITGB3ITGA5ITGB1
SCHEMBL327985 0.85 ITGAV (0.52) ITGAVITGB6ITGB3ITGA5ITGB1
SCHEMBL328179 0.84 ITGAV (0.53) ITGAVITGB6ITGB3ITGA5ITGB1
SCHEMBL327992 0.84 ITGAV (0.51) ITGAVITGB6ITGB3ITGA5ITGB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1747222-B1 PYRIMIDINE DERIVATIVES ANTAGONISTS OF VITRONECTIN RECEPTOR GALAPAGOS NV (BE) 2014-04-16 EP disclosed
EP-2368891-B1 Pyrimidines derivatives as antagonists of the vitronectine receptors GALAPAGOS NV (BE) 2012-09-19 EP disclosed
EP-2368891-A1 Pyrimidines derivatives as antagonists of the vitronectine receptors Galapagos SAS (FR) 2011-09-28 EP disclosed
EP-1747222-A1 PYRIMIDINE DERIVATIVES ANTAGONISTS OF VITRONECTIN RECEPTOR Proskelia SAS (FR) 2007-01-31 EP disclosed
WO-2005123734-A1 PYRIMIDINE DERIVATIVES ANTAGONISTS OF VITRONECTIN RECEPTOR PROSKELIA SAS (FR) 2005-12-29 WO disclosed