SCHEMBL13896401

C=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](NC(=O)OCCF)C(=O)N2C[C@H](OC(=O)N3Cc4ccc(Cl)cc4C3)C[C@@H]12

nearest known ligand 0.45

Predicted protein targets (top 6)

	gene	UniProt	supporting neighbours	confidence
▸	ADRB3	P13945	1/20	0.33

▸	ADRA2B	P18089	1/20	0.33

▸	ADRA2C	P18825	1/20	0.33

▸	CTSB	P07858	1/20	0.33

▸	CTSS	P25774	1/20	0.31

▸	CYP3A4	P08684	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
SCHEMBL13610569	0.95	ADRB3 (0.37)	ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL3966878	0.95	ADRB3 (0.37)	ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL8278248	0.89	CTSB (0.38)	ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL3972583	0.89	CTSB (0.38)	ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL3970282	0.88	ADRB3 (0.42)	ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL8278282	0.88	ADRB3 (0.42)	ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL8295368	0.86	ADRB3 (0.39)	ADRB3ADRA2BADRA2CCYP3A4
SCHEMBL8279049	0.85	CYP3A4 (0.39)	ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL3966759	0.85	CYP3A4 (0.39)	ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL3975668	0.85	CTSB (0.37)	ADRB3ADRA2BADRA2CCTSBCTSS

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-1680137-B1	Macrocyclic carboxylic acid and acylsulfonamide compound as inhibitor of HCV replication	HOFFMANN LA ROCHE (CH)	2012-11-21	—	—	EP	disclosed