SCHEMBL6628441

C[C@@](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)NCCc3cccs3)C(=O)N12)(C(=O)COC(=O)c1c(Cl)cccc1Cl)c1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 13)

	gene	UniProt	supporting neighbours	confidence
▸	CASP1	P29466	7/20	0.38

▸	ADAM17	P78536	5/20	0.37

▸	MME	P08473	1/20	0.37

▸	ACE	P12821	1/20	0.37

▸	LCK	P06239	7/20	0.37

▸	IL1B	P01584	2/20	0.35

▸	CASP3	P42574	1/20	0.35

▸	CASP8	Q14790	1/20	0.35

▸	ADAM10	O14672	1/20	0.34

▸	MMP2	P08253	1/20	0.34

▸	MMP3	P08254	1/20	0.34

▸	MMP13	P45452	1/20	0.34

▸	MMP14	P50281	1/20	0.34

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
SCHEMBL6628442	1.00	CASP1 (0.38)	CASP1ADAM17MMEACELCK
SCHEMBL6629417	0.86	CASP1 (0.41)	CASP1ADAM17MMEACELCK
SCHEMBL6627770	0.86	CASP1 (0.41)	CASP1ADAM17MMEACELCK
SCHEMBL6629495	0.85	ADAM17 (0.38)	CASP1ADAM17MMEACELCK
SCHEMBL6628827	0.84	LCK (0.45)	CASP1MMEACELCK
SCHEMBL6628832	0.84	LCK (0.45)	CASP1MMEACELCK
SCHEMBL6628836	0.84	CASP1 (0.43)	CASP1ADAM17MMEACELCK
SCHEMBL6627209	0.83	CASP1 (0.42)	CASP1ADAM17MMEACELCK
SCHEMBL6627961	0.80	CASP1 (0.39)	CASP1ADAM17MMEACELCK
SCHEMBL6671983	0.78	CASP1 (0.38)	CASP1ADAM17MMEACELCK

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
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