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SCHEMBL7410461

SCHEMBL7410461

CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC(N)C(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C=[N+]=[N-])C(C)C

nearest known ligand 0.48

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CASP3 P42574 6/20 0.46
▸ CASP7 P55210 3/20 0.46
▸ CASP1 P29466 3/20 0.46
▸ CASP9 P55211 2/20 0.46
▸ GNPAT O15228 1/20 0.45
▸ BACE1 P56817 8/20 0.43
▸ BACE2 Q9Y5Z0 3/20 0.43
▸ CTSL P07711 1/20 0.43
▸ CTSD P07339 1/20 0.43

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
SCHEMBL7413268 0.87 GNPAT (0.47) CASP1GNPATBACE1BACE2CTSD
SCHEMBL7277400 0.86 CASP3 (0.53) CASP3CASP7CASP1CASP9GNPAT
SCHEMBL7296845 0.84 GNPAT (0.47) CASP3CASP7CASP1CASP9GNPAT
SCHEMBL7277518 0.84 CASP3 (0.58) CASP3CASP7CASP1CASP9GNPAT
SCHEMBL7416737 0.83 CASP1 (0.53) CASP3CASP7CASP1BACE1BACE2
SCHEMBL7275592 0.82 GNPAT (0.58) CASP3CASP7CASP1CASP9GNPAT
SCHEMBL7418200 0.78 CASP1 (0.62) CASP3CASP7CASP1CASP9BACE1
SCHEMBL7420728 0.74 CASP1 (0.57) CASP3CASP7CASP1CASP9BACE1
SCHEMBL7417508 0.74 CASP1 (0.35) CASP3CASP7CASP1CASP9CTSL
SCHEMBL7416641 0.72 CASP1 (0.34) CASP3CASP7CASP1CASP9

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