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SCHEMBL2948244

SCHEMBL2948244

C=CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(C)(=O)=O.CCCCS(=O)(=O)N(CC)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O.CCN(CC)c1ncc(N(CC)S(=O)(=O)CCCCl)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1

nearest known ligand 0.74

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 20/20 0.74
▸ ITGA4 P13612 20/20 0.74
▸ ITGB7 P26010 20/20 0.74
▸ ITGAV P06756 1/20 0.60

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
SCHEMBL2846093 0.91 ITGB1 (0.86) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2844341 0.91 ITGB1 (0.81) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2847203 0.91 ITGB1 (0.82) ITGB1ITGA4ITGB7ITGAV
SCHEMBL13109094 0.91 ITGB1 (0.82) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2845988 0.87 ITGB1 (0.85) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2846116 0.86 ITGB1 (1.00) ITGB1ITGA4ITGB7
SCHEMBL2846418 0.85 ITGB1 (0.81) ITGB1ITGA4ITGB7
SCHEMBL2852368 0.82 ITGB1 (0.79) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2843507 0.82 ITGB1 (0.84) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2845022 0.81 ITGB1 (1.00) ITGB1ITGA4ITGB7ITGAV

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-2231185-A1 METHODS AND COMPOSITIONS FOR TREATING LIQUID TUMORS Elan Pharmaceuticals Inc. (US) 2010-09-29 — — EP disclosed
WO-2009075806-A1 METHODS AND COMPOSITIONS FOR TREATING LIQUID TUMORS ELAN PHARMACEUTICALS, INC. (US) 2009-06-18 — — WO disclosed