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Sugi Predict / Compounds / SCHEMBL8091585

SCHEMBL8091585

SCHEMBL8091585

CCOC12CCC(c3ccc(C(=O)NC(CCCNC(=N)N)OBOC(CCCNC(=N)N)NC(=O)c4ccc(C56CCC(OCC)(CC5)CC6)cc4)cc3)(CC1)CC2

nearest known ligand 0.31

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ SPHK1 Q9NYA1 3/20 0.31
▸ ITGB3 P05106 2/20 0.31
▸ ITGA2B P08514 2/20 0.31
▸ NPC1 O15118 1/20 0.31
▸ RAB9A P51151 1/20 0.31
▸ SPHK2 Q9NRA0 1/20 0.30

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
SCHEMBL8091591 0.94 SPHK1 (0.31) SPHK1ITGB3ITGA2BNPC1RAB9A
SCHEMBL8090090 0.91 NPY4R (0.32) SPHK1ITGB3ITGA2BNPC1RAB9A
SCHEMBL8083517 0.87 ITGB3 (0.33) SPHK1ITGB3ITGA2B
SCHEMBL8091545 0.87 ITGB3 (0.31) ITGB3ITGA2B
SCHEMBL8098189 0.87 CTSB (0.32) —
SCHEMBL8095175 0.86 ITGB3 (0.32) SPHK1ITGB3ITGA2B
SCHEMBL8090092 0.85 NPY4R (0.31) ITGB3ITGA2B
SCHEMBL8091403 0.84 ITGB3 (0.34) ITGB3ITGA2B
SCHEMBL8091500 0.84 NPC1 (0.45) SPHK1NPC1RAB9A
SCHEMBL8083531 0.81 NPY1R (0.31) ITGB3ITGA2B

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-0792883-B1 Novel derivates of boronic acid, process for their preparation and pharmaceutical compositions containing them ADIR (FR) 2000-12-20 — — EP disclosed
EP-0792883-A1 Novel derivates of boronic acid, process for their preparation and pharmaceutical compositions containing them ADIR ET COMPAGNIE (FR) 1997-09-03 — — EP disclosed