SCHEMBL6311315

SCHEMBL6311315

C=C(C(=O)N1CCOCC1)c1ccc(Sc2cccc(N3CCC(C(=O)O)CC3)c2)c(Cl)c1Cl

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ITGAL P20701 11/20 0.42
ITGB2 P05107 9/20 0.42
ICAM1 P05362 9/20 0.42
NOTUM Q6P988 4/20 0.41
AKR1C3 P42330 2/20 0.40
CA12 O43570 1/20 0.37
CA2 P00918 1/20 0.37
CA4 P22748 1/20 0.37
CA6 P23280 1/20 0.37
CA7 P43166 1/20 0.37
CA9 Q16790 1/20 0.37
CA13 Q8N1Q1 1/20 0.37
CA14 Q9ULX7 1/20 0.37
CA5B Q9Y2D0 1/20 0.37
KMO O15229 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
SCHEMBL6197601 0.96 ITGAL (0.44) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6308942 0.92 NOTUM (0.43) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6309479 0.90 NOTUM (0.41) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6318224 0.90 NOTUM (0.42) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6310410 0.90 NOTUM (0.41) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6317373 0.87 NOTUM (0.39) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6311421 0.86 NOTUM (0.38) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6311393 0.86 ITGAL (0.40) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6308747 0.86 NOTUM (0.39) ITGALITGB2ICAM1NOTUMAKR1C3
SCHEMBL6310958 0.86 USP2 (0.48)

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-20040116518-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2004-06-17 US claimed
US-6867203-B2 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-03-15 US disclosed
US-20040116518-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2004-06-17 US disclosed