SCHEMBL6124807

CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1)NC(=O)OC(C)(C)C

nearest known ligand 0.36

Predicted protein targets (top 5)

	gene	UniProt	supporting neighbours	confidence
▸	HDAC1	Q13547	3/20	0.36

▸	HDAC8	Q9BY41	3/20	0.36

▸	ITGB3	P05106	7/20	0.32

▸	ITGA2B	P08514	7/20	0.32

▸	HDAC4	P56524	1/20	0.32

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
SCHEMBL6124752	0.93	HDAC1 (0.36)	HDAC1HDAC8ITGB3ITGA2BHDAC4
SCHEMBL12831634	0.84	F2 (0.39)	HDAC1HDAC8ITGB3ITGA2B
SCHEMBL13071919	0.84	HDAC1 (0.33)	HDAC1HDAC8ITGB3ITGA2BHDAC4
SCHEMBL13071911	0.82	HDAC1 (0.32)	HDAC1HDAC8ITGB3ITGA2B
SCHEMBL10166392	0.81	HDAC1 (0.35)	HDAC1HDAC8ITGB3ITGA2BHDAC4
SCHEMBL6124800	0.81	HDAC1 (0.36)	HDAC1HDAC8ITGB3ITGA2BHDAC4
SCHEMBL10166019	0.79	HDAC1 (0.35)	HDAC1HDAC8ITGB3ITGA2BHDAC4
SCHEMBL13071444	0.78	ITGB3 (0.37)	HDAC1HDAC8ITGB3ITGA2BHDAC4
SCHEMBL13071545	0.78	HDAC1 (0.39)	HDAC1HDAC8ITGB3ITGA2BHDAC4
SCHEMBL12831724	0.78	F2 (0.39)	ITGB3ITGA2B

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-2012054874-A1	NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION	INTERMUNE, INC. (US)	2012-04-26	—	—	WO	disclosed