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SCHEMBL6672707

SCHEMBL6672707

C=CCOC(=O)CC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)N12)C(=O)COC(=O)Cc1ccsc1

nearest known ligand 0.42

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 7/20 0.42
▸ IL1B P01584 2/20 0.40
▸ LCK P06239 12/20 0.39
▸ MME P08473 1/20 0.36
▸ ACE P12821 1/20 0.36

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
SCHEMBL6627856 0.93 CASP1 (0.45) CASP1IL1BLCKMMEACE
SCHEMBL6626811 0.89 LCK (0.47) CASP1IL1BLCKMMEACE
SCHEMBL6626809 0.89 LCK (0.47) CASP1IL1BLCKMMEACE
SCHEMBL6626546 0.89 CASP1 (0.42) CASP1IL1BLCKMMEACE
SCHEMBL6671463 0.84 CASP1 (0.44) CASP1IL1BLCKMMEACE
SCHEMBL6626815 0.83 CASP1 (0.45) CASP1IL1BLCKMMEACE
SCHEMBL6674264 0.83 CASP1 (0.39) CASP1IL1BLCKMMEACE
SCHEMBL6626401 0.80 CASP1 (0.48) CASP1IL1BLCK
SCHEMBL6628142 0.80 CASP1 (0.48) CASP1IL1BLCK
SCHEMBL6627496 0.77 CASP1 (0.45) CASP1IL1BLCKMMEACE

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
EP-1246824-B1 CARBOXAMIDE DIAZEPIN DERIVATIVES, PREPARATION METHOD, USE AS MEDICINES, PHARMACEUTICAL COMPOSITIONS AND USE THEREOF AVENTIS PHARMA SA (FR) 2004-06-09 — — EP claimed