SCHEMBL13071603

COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](Nc1cc(C)cc(C(F)(F)F)c1)C(=O)N1C[C@H](Oc3nc4ccccc4s3)C[C@H]1C(=O)N2

nearest known ligand 0.43

Predicted protein targets (top 7)

	gene	UniProt	supporting neighbours	confidence
▸	ADRB3	P13945	1/20	0.43

▸	ADRA2B	P18089	1/20	0.43

▸	ADRA2C	P18825	1/20	0.43

▸	CYP3A4	P08684	2/20	0.34

▸	CTSB	P07858	1/20	0.34

▸	CTSS	P25774	1/20	0.31

▸	PDE10A	Q9Y233	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
SCHEMBL7872062	0.97	ADRB3 (0.43)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL13071908	0.95	ADRB3 (0.45)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7866055	0.93	ADRB3 (0.42)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7874898	0.93	ADRB3 (0.43)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7871360	0.91	ADRB3 (0.45)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7871942	0.90	ADRB3 (0.44)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL13071909	0.90	CYP3A4 (0.44)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7871408	0.90	ADRB3 (0.44)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7866653	0.89	ADRB3 (0.43)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7872126	0.88	ADRB3 (0.43)	ADRB3ADRA2BADRA2CCYP3A4CTSB

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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-2009142842-A9	NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION	INTERMUNE, INC. (US)	2010-11-25	—	—	WO	disclosed
WO-2009142842-A2	NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION	INTERMUNE, INC. (US)	2009-11-26	—	—	WO	disclosed