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Sugi Predict / Compounds / SCHEMBL5010519

SCHEMBL5010519

SCHEMBL5010519

CC(=O)OCCOC(=O)[C@H](Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl.CCN(CC)CCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl

nearest known ligand 0.64

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 20/20 0.64
▸ ITGA4 P13612 20/20 0.64
▸ ITGB7 P26010 20/20 0.64

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
SCHEMBL4887770 0.93 ITGB1 (0.75) ITGB1ITGA4ITGB7
SCHEMBL4894706 0.92 ITGB1 (0.74) ITGB1ITGA4ITGB7
SCHEMBL4884746 0.91 ITGB1 (0.74) ITGB1ITGA4ITGB7
SCHEMBL7421582 0.90 ITGB1 (0.79) ITGB1ITGA4ITGB7
SCHEMBL4885226 0.90 ITGB1 (0.73) ITGB1ITGA4ITGB7
SCHEMBL7415048 0.89 ITGB1 (0.79) ITGB1ITGA4ITGB7
SCHEMBL5134886 0.88 ITGB1 (0.78) ITGB1ITGA4ITGB7
SCHEMBL7603825 0.87 ITGB1 (0.78) ITGB1ITGA4ITGB7
SCHEMBL4890416 0.84 ITGB1 (0.84) ITGB1ITGA4ITGB7
SCHEMBL4893593 0.84 ITGB1 (0.83) ITGB1ITGA4ITGB7

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-2007392-A2 METHODS OF TREATING INFLAMMATORY AND AUTOIMMUNE DISEASES WITH ALPHA-4 INHIBITORY COMPOUNDS ELAN PHARMACEUTICALS, INC. (US) 2008-12-31 — — EP disclosed
WO-2007100763-A2 METHODS OF TREATING INFLAMMATORY AND AUTOIMMUNE DISEASES WITH ALPHA-4 INHIBITORY COMPOUNDS ELAN PHARMACEUTICALS, INC. (US) 2007-09-07 — — WO disclosed