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Sugi Predict / Compounds / SCHEMBL18855992

SCHEMBL18855992

SCHEMBL18855992

CC(C)(C)CCCOc1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)c3ccc(C(=O)NCc4cccc(O)c4)cc3Cl)C(=O)O)cc2)c(Cl)c1

nearest known ligand 0.56

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 20/20 0.56
▸ ITGA4 P13612 20/20 0.56
▸ ITGA2 P17301 1/20 0.46
▸ ITGB7 P26010 1/20 0.46

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
SCHEMBL18856081 0.95 ITGB1 (0.55) ITGB1ITGA4ITGA2ITGB7
SCHEMBL15145485 0.92 ITGB1 (0.60) ITGB1ITGA4ITGA2ITGB7
SCHEMBL18856003 0.91 ITGB1 (0.57) ITGB1ITGA4ITGA2ITGB7
SCHEMBL15140177 0.91 ITGB1 (0.59) ITGB1ITGA4ITGA2ITGB7
SCHEMBL15140174 0.91 ITGB1 (0.59) ITGB1ITGA4ITGA2ITGB7
SCHEMBL6642500 0.86 ITGB1 (0.75) ITGB1ITGA4ITGA2ITGB7
SCHEMBL27682872 0.86 ITGB1 (0.75) ITGB1ITGA4ITGA2ITGB7
SCHEMBL15143334 0.86 ITGB1 (0.51) ITGB1ITGA4
SCHEMBL15148236 0.86 ITGB1 (0.51) ITGB1ITGA4
Hydrochloric Acid SCHEMBL15140409 0.85 ITGB1 (0.50) ITGB1ITGA4

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9650363-B2 Integrin antagonist conjugates for targeted delivery to cells expressing LFA-1 HOFFMANN-LA ROCHE INC. (US) 2017-05-16 — — US disclosed