SCHEMBL13896374

O=C(NC1CCCC1)N[C@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(C(F)(F)F)c4C3)CN2C1=O

nearest known ligand 0.46

Predicted protein targets (top 6)

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

▸	CYP3A4	P08684	2/20	0.34

▸	ADRB3	P13945	1/20	0.34

▸	ADRA2B	P18089	1/20	0.34

▸	ADRA2C	P18825	1/20	0.34

▸	CTSS	P25774	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
SCHEMBL3969148	0.99	CTSB (0.35)	CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL8278110	0.99	CTSB (0.35)	CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL8277012	0.91	CYP3A4 (0.39)	CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL3968534	0.91	CYP3A4 (0.39)	CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL3966882	0.91	ADRB3 (0.40)	CYP3A4ADRB3ADRA2BADRA2C
SCHEMBL3966883	0.91	ADRB3 (0.40)	CYP3A4ADRB3ADRA2BADRA2C
SCHEMBL3966881	0.91	ADRB3 (0.40)	CYP3A4ADRB3ADRA2BADRA2C
SCHEMBL3975313	0.90	CTSB (0.39)	CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL13610494	0.90	CTSB (0.39)	CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL8279043	0.89	CTSB (0.36)	CTSBCYP3A4ADRB3ADRA2BADRA2C

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