SCHEMBL14617971

CC(C)(C)OC(=O)N[C@H]1CSCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O

nearest known ligand 0.46

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	3/20	0.41

▸	CASP1	P29466	1/20	0.32

▸	CASP8	Q14790	1/20	0.32

▸	ADRB3	P13945	1/20	0.31

▸	ADRA2B	P18089	1/20	0.31

▸	ADRA2C	P18825	1/20	0.31

▸	CTSB	P07858	1/20	0.31

▸	GRM4	Q14833	1/20	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
SCHEMBL6381662	0.94	CYP3A4 (0.43)	CYP3A4CASP1CASP8ADRB3ADRA2B
SCHEMBL8302701	0.92	CYP3A4 (0.50)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL14617892	0.92	CYP3A4 (0.50)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL14618007	0.91	CYP3A4 (0.41)	CYP3A4CASP1CASP8ADRB3ADRA2B
SCHEMBL14617928	0.90	CYP3A4 (0.42)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL14617979	0.90	CYP3A4 (0.41)	CYP3A4CASP1CASP8ADRB3ADRA2B
SCHEMBL14617935	0.90	CYP3A4 (0.41)	CYP3A4CASP1CASP8ADRB3ADRA2B
SCHEMBL14618045	0.90	CYP3A4 (0.42)	CYP3A4CASP1CASP8ADRB3ADRA2B
SCHEMBL14586514	0.90	CYP3A4 (0.48)	CYP3A4CASP1CASP8ADRB3ADRA2B
SCHEMBL14586150	0.90	CYP3A4 (0.48)	CYP3A4CASP1CASP8ADRB3ADRA2B

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
US-7173004-B2	Macrocyclic isoquinoline peptide inhibitors of hepatitis C virus	BRISTOL-MYERS SQUIBB COMPANY (US)	2007-02-06	—	—	US	disclosed