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SCHEMBL7420728

SCHEMBL7420728

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)C=[N+]=[N-])C(C)C.CCN(CC)CC

nearest known ligand 0.57

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 3/20 0.57
▸ OPRD1 P41143 4/20 0.49
▸ BACE1 P56817 3/20 0.49
▸ BACE2 Q9Y5Z0 3/20 0.49
▸ CASP3 P42574 2/20 0.44
▸ CASP7 P55210 1/20 0.44
▸ CASP9 P55211 1/20 0.40
▸ REN P00797 1/20 0.40

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
SCHEMBL7418200 0.95 CASP1 (0.62) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL7416737 0.88 CASP1 (0.53) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL5081623 0.87 CASP1 (0.60) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL7425546 0.87 CASP1 (0.54) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL9241543 0.82 CASP1 (0.67) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL27825824 0.82 CASP1 (0.67) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL29030118 0.80 CASP1 (0.64) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL24310825 0.79 CASP1 (0.63) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL18087495 0.79 CASP1 (0.63) CASP1OPRD1BACE1BACE2CASP3
SCHEMBL19970821 0.79 CASP1 (0.63) CASP1OPRD1BACE1BACE2CASP3

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
WO-1993014777-A1 PEPTIDYL DERIVATIVES AS INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME MERCK & CO., INC. (US) 1993-08-05 — — WO disclosed