SCHEMBL6875355

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(OC(C)C)nc2c1Br

nearest known ligand 0.54

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	ADRB3	P13945	1/20	0.52

▸	ADRA2B	P18089	1/20	0.52

▸	ADRA2C	P18825	1/20	0.52

▸	CTSS	P25774	1/20	0.47

▸	CYP3A4	P08684	3/20	0.44

▸	CTSB	P07858	2/20	0.44

▸	PPP3CB	P16298	1/20	0.33

▸	PDE4B	Q07343	2/20	0.31

▸	ELANE	P08246	1/20	0.30

▸	KCNH2	Q12809	1/20	0.30

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
SCHEMBL16508725	1.00	ADRB3 (0.52)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10060801	0.95	ADRB3 (0.58)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6874986	0.95	ADRB3 (0.58)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10061551	0.92	ADRB3 (0.49)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL12629383	0.92	ADRB3 (0.49)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16508722	0.91	CTSS (0.50)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16508710	0.91	ADRB3 (0.52)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6878059	0.90	CTSS (0.50)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6878937	0.90	CTSS (0.50)	ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16508723	0.90	ADRB3 (0.50)	ADRB3ADRA2BADRA2CCTSSCYP3A4

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