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Sugi Predict / Compounds / SCHEMBL5013698

SCHEMBL5013698

SCHEMBL5013698

CCN(CC)c1ncc(N(CC)S(=O)(=O)c2cc(F)cc(F)c2)c(NC(Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1.CN(C)C(=O)Oc1ccc(CCC(=O)O)cc1

nearest known ligand 0.57

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 20/20 0.57
▸ ITGA4 P13612 20/20 0.57
▸ ITGB7 P26010 18/20 0.57
▸ ITGAV P06756 1/20 0.57

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
SCHEMBL2769387 0.96 ITGB1 (0.61) ITGB1ITGA4ITGB7ITGAV
SCHEMBL4896002 0.93 ITGB1 (0.59) ITGB1ITGA4ITGB7ITGAV
SCHEMBL5013695 0.91 ITGB1 (0.57) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2769577 0.90 ITGB1 (0.69) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2770862 0.90 ITGB1 (0.61) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2770070 0.88 ITGB1 (0.60) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2773907 0.87 ITGB1 (0.61) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2770133 0.85 ITGB1 (0.59) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2770988 0.85 ITGB1 (0.62) ITGB1ITGA4ITGB7ITGAV
SCHEMBL2769840 0.85 ITGB1 (0.66) 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-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