SCHEMBL6879075

CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)c(Br)c2n1

nearest known ligand 0.54

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	2/20	0.54

▸	ADRB3	P13945	1/20	0.49

▸	ADRA2B	P18089	1/20	0.49

▸	ADRA2C	P18825	1/20	0.49

▸	CTSS	P25774	1/20	0.39

▸	CTSB	P07858	2/20	0.37

▸	PPP3CB	P16298	1/20	0.31

▸	PDE4B	Q07343	2/20	0.31

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
SCHEMBL16508771	1.00	CYP3A4 (0.54)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL6880412	0.95	ADRB3 (0.55)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL6877886	0.95	ADRB3 (0.55)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL6877593	0.92	CYP3A4 (0.48)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL16495610	0.92	CYP3A4 (0.48)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL6877299	0.91	ADRB3 (0.56)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL16508689	0.91	ADRB3 (0.56)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL6880425	0.90	ADRB3 (0.56)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL6876461	0.90	ADRB3 (0.56)	CYP3A4ADRB3ADRA2BADRA2CCTSS
SCHEMBL6878001	0.90	CYP3A4 (0.54)	CYP3A4ADRB3ADRA2BADRA2CCTSS

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-2011063502-A1	HEPATITIS C INHIBITOR COMPOUNDS	BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE)	2011-06-03	—	—	WO	disclosed