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SCHEMBL6626401

SCHEMBL6626401

CC(=O)OCC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)N12

nearest known ligand 0.48

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 6/20 0.48
▸ IL1B P01584 2/20 0.47
▸ LCK P06239 14/20 0.47

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
SCHEMBL6628142 1.00 CASP1 (0.48) CASP1IL1BLCK
SCHEMBL6628220 0.90 CASP1 (0.46) CASP1IL1BLCK
SCHEMBL6627496 0.90 CASP1 (0.45) CASP1IL1BLCK
SCHEMBL6627856 0.87 CASP1 (0.45) CASP1IL1BLCK
SCHEMBL6629139 0.86 LCK (0.45) CASP1IL1BLCK
SCHEMBL6630272 0.86 CASP1 (0.44) CASP1IL1BLCK
SCHEMBL6627184 0.86 CASP1 (0.48) CASP1IL1BLCK
SCHEMBL6627535 0.83 CASP1 (0.42) CASP1IL1BLCK
SCHEMBL6625501 0.83 CASP1 (0.42) CASP1IL1BLCK
SCHEMBL6626934 0.81 LCK (0.54) CASP1LCK

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