SCHEMBL8205616

[N-]=[N+]=NCC(=O)NCCOCCOCCOCCOCCC(=O)N(CCC(=O)NCCCC[C@@H]1NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)CCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O

nearest known ligand 0.59

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	ITGB3	P05106	16/20	0.59

▸	ITGAV	P06756	12/20	0.59

▸	ITGB1	P05556	2/20	0.59

▸	ITGA5	P08648	2/20	0.59

▸	ITGB5	P18084	6/20	0.51

▸	MC4R	P32245	3/20	0.50

▸	MC5R	P33032	3/20	0.50

▸	MC3R	P41968	3/20	0.50

▸	MC1R	Q01726	3/20	0.50

▸	KEAP1	Q14145	1/20	0.46

▸	NFE2L2	Q16236	1/20	0.46

▸	ITGA2B	P08514	4/20	0.44

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
SCHEMBL13481626	1.00	ITGB3 (0.59)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL14075704	0.92	ITGB3 (0.51)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL278822	0.91	ITGB3 (0.47)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL13918138	0.86	ITGB3 (0.53)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL14075695	0.86	ITGB3 (0.53)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL13446003	0.85	ITGB3 (0.51)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL13445979	0.84	ITGB3 (0.50)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL13481604	0.84	ITGB3 (0.52)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL7744481	0.83	ITGB3 (0.64)	ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL279121	0.83	ITGB3 (0.64)	ITGB3ITGAVITGB1ITGA5ITGB5

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-2008033561-A2	CLICK CHEMISTRY-DERIVED CYCLOPEPTIDE DERIVATIVES AS IMAGING AGENTS FOR INTEGRINS	SIEMENS MEDICAL SOLUTIONS USA, INC. (US)	2008-03-20	—	—	WO	disclosed