SCHEMBL14617903

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1

nearest known ligand 0.42

Predicted protein targets (top 6)

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

▸	CTSB	P07858	1/20	0.35

▸	ADRB3	P13945	1/20	0.34

▸	ADRA2B	P18089	1/20	0.34

▸	ADRA2C	P18825	1/20	0.34

▸	CTSS	P25774	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
SCHEMBL14617922	0.94	CYP3A4 (0.44)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL8302701	0.92	CYP3A4 (0.50)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617892	0.92	CYP3A4 (0.50)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618091	0.92	CYP3A4 (0.42)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618039	0.92	CYP3A4 (0.42)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618092	0.91	CTSB (0.42)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617933	0.91	CYP3A4 (0.43)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617906	0.91	CYP3A4 (0.42)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617955	0.91	CYP3A4 (0.42)	CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617973	0.91	CYP3A4 (0.38)	CYP3A4CTSBADRB3ADRA2BADRA2C

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