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SCHEMBL6671463

SCHEMBL6671463

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)C=[N+]=[N-]

nearest known ligand 0.44

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 7/20 0.44
▸ IL1B P01584 2/20 0.41
▸ LCK P06239 12/20 0.40
▸ MME P08473 1/20 0.38
▸ ACE P12821 1/20 0.38

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
SCHEMBL6627184 0.91 CASP1 (0.48) CASP1IL1BLCKMMEACE
SCHEMBL6631022 0.87 LCK (0.51) CASP1IL1BLCKMMEACE
SCHEMBL6628293 0.87 LCK (0.51) CASP1IL1BLCKMMEACE
SCHEMBL6630865 0.86 CASP1 (0.44) CASP1IL1BLCKMMEACE
SCHEMBL6629733 0.86 CASP1 (0.47) CASP1IL1BLCKMMEACE
SCHEMBL6629727 0.86 CASP1 (0.47) CASP1IL1BLCKMMEACE
SCHEMBL6627189 0.84 CASP1 (0.46) CASP1IL1BLCKMMEACE
SCHEMBL6672707 0.84 CASP1 (0.42) CASP1IL1BLCKMMEACE
SCHEMBL6627256 0.84 CASP1 (0.48) CASP1IL1BLCKMMEACE
SCHEMBL6627258 0.84 CASP1 (0.48) 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