SCHEMBL8932759

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(Cl)C(=O)C(Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(C)C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C

nearest known ligand 0.64

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	CASP1	P29466	4/20	0.64

▸	OPRD1	P41143	3/20	0.50

▸	BACE1	P56817	3/20	0.49

▸	BACE2	Q9Y5Z0	3/20	0.49

▸	CASP3	P42574	2/20	0.49

▸	CASP7	P55210	1/20	0.49

▸	CASP9	P55211	1/20	0.46

▸	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.

Compound	similarity	top predicted	shared targets
SCHEMBL6691650	0.93	CASP1 (0.62)	CASP1OPRD1BACE1BACE2CASP3
SCHEMBL7277740	0.91	CASP1 (0.75)	CASP1OPRD1BACE1BACE2CASP3
SCHEMBL4349143	0.91	CASP1 (0.75)	CASP1OPRD1BACE1BACE2CASP3
SCHEMBL7285000	0.84	CASP1 (0.64)	CASP1BACE1BACE2CASP3CASP7
SCHEMBL27825824	0.83	CASP1 (0.67)	CASP1OPRD1BACE1BACE2CASP3
SCHEMBL9241543	0.83	CASP1 (0.67)	CASP1OPRD1BACE1BACE2CASP3
SCHEMBL7197343	0.83	CASP1 (0.65)	CASP1OPRD1BACE1BACE2CASP3
SCHEMBL29030118	0.82	CASP1 (0.64)	CASP1OPRD1BACE1BACE2CASP3
SCHEMBL24310825	0.82	CASP1 (0.63)	CASP1OPRD1BACE1BACE2CASP3
SCHEMBL19970821	0.82	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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-1996025946-A1	HOMOLOGY OF INTERLEUKIN-1β-CONVERTASE WITH C. ELEGANS CED-3 AND INHIBITION OF CELL DEATH	MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US)	1996-08-29	—	—	WO	disclosed