SCHEMBL6568431

SCHEMBL6568431

O=C(/C=C/c1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1Cl)N1CCOCC1

nearest known ligand 0.68

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ITGAL P20701 16/20 0.68
ITGB2 P05107 14/20 0.68
ICAM1 P05362 14/20 0.68
ALDH1A1 P00352 1/20 0.50
LMNA P02545 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48

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
SCHEMBL6310695 1.00 ITGAL (0.68) ITGALITGB2ICAM1ALDH1A1LMNA
SCHEMBL7641657 0.86 ITGAL (0.76) ITGALITGB2ICAM1L3MBTL1
SCHEMBL6920036 0.86 ITGAL (0.76) ITGALITGB2ICAM1L3MBTL1
SCHEMBL6569818 0.84 ITGAL (0.73) ITGALITGB2ICAM1
SCHEMBL6493194 0.84 ITGAL (0.73) ITGALITGB2ICAM1
SCHEMBL6493588 0.84 ITGAL (0.73) ITGALITGB2ICAM1
SCHEMBL6317727 0.84 ITGAL (0.73) ITGALITGB2ICAM1
SCHEMBL6310688 0.79 ITGAL (0.48) ITGALITGB2ICAM1ALDH1A1LMNA
SCHEMBL6310682 0.77 KMT2A (0.49) ITGALITGB2ICAM1ALDH1A1LMNA
SCHEMBL7645229 0.76 ITGAL (0.62) ITGALITGB2ICAM1

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-1481968-A2 Cell adhesion-inhibiting anti-inflammatory and immune-suppressive compounds Abbott Laboratories (US) 2004-12-01 EP disclosed
EP-1165505-B1 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LAB (US) 2004-09-08 EP disclosed