SCHEMBL14618045

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

nearest known ligand 0.47

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	3/20	0.42

▸	CASP1	P29466	1/20	0.32

▸	CASP8	Q14790	1/20	0.32

▸	CTSB	P07858	1/20	0.32

▸	ADRB3	P13945	1/20	0.31

▸	ADRA2B	P18089	1/20	0.31

▸	ADRA2C	P18825	1/20	0.31

▸	SSTR4	P31391	1/20	0.31

▸	BTK	Q06187	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
SCHEMBL14617935	0.96	CYP3A4 (0.41)	CYP3A4CASP1CASP8CTSBADRB3
SCHEMBL6381662	0.96	CYP3A4 (0.43)	CYP3A4CASP1CASP8CTSBADRB3
SCHEMBL14617979	0.94	CYP3A4 (0.41)	CYP3A4CASP1CASP8CTSBADRB3
SCHEMBL14618016	0.92	CYP3A4 (0.51)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586181	0.91	CYP3A4 (0.46)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586518	0.91	CYP3A4 (0.46)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618007	0.91	CYP3A4 (0.41)	CYP3A4CASP1CASP8CTSBADRB3
SCHEMBL14617928	0.90	CYP3A4 (0.42)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617971	0.90	CYP3A4 (0.41)	CYP3A4CASP1CASP8CTSBADRB3
SCHEMBL8137209	0.89	CYP3A4 (0.43)	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