SCHEMBL13896388

C=C(NC1CCCC1)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(Cl)cc4C3)CN2C1=O

nearest known ligand 0.47

Predicted protein targets (top 6)

	gene	UniProt	supporting neighbours	confidence
▸	CTSB	P07858	1/20	0.36

▸	ADRB3	P13945	1/20	0.36

▸	ADRA2B	P18089	1/20	0.36

▸	ADRA2C	P18825	1/20	0.36

▸	CTSS	P25774	1/20	0.34

▸	CYP3A4	P08684	2/20	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
SCHEMBL8279041	0.94	CTSB (0.36)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL3969402	0.94	CTSB (0.36)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL8278282	0.92	ADRB3 (0.42)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL3970282	0.92	ADRB3 (0.42)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL8295378	0.90	ADRB3 (0.37)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL3972597	0.90	ADRB3 (0.37)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL8279049	0.89	CYP3A4 (0.39)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL3969853	0.89	CTSB (0.37)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL3966759	0.89	CYP3A4 (0.39)	CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL8279048	0.89	CTSB (0.37)	CTSBADRB3ADRA2BADRA2CCTSS

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