SCHEMBL8300375

CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(CO)ccc34)CN2C1=O

nearest known ligand 0.59

Predicted protein targets (top 6)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	4/20	0.51

▸	ADRB3	P13945	1/20	0.43

▸	ADRA2B	P18089	1/20	0.43

▸	ADRA2C	P18825	1/20	0.43

▸	CTSB	P07858	1/20	0.41

▸	CTSS	P25774	1/20	0.38

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
SCHEMBL13630744	0.94	CYP3A4 (0.51)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL14586124	0.93	CYP3A4 (0.52)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL3698204	0.93	CYP3A4 (0.52)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL5559905	0.93	CYP3A4 (0.52)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL14586483	0.93	CYP3A4 (0.52)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL14586237	0.93	CYP3A4 (0.52)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13617083	0.93	CYP3A4 (0.52)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL8306637	0.92	CYP3A4 (0.50)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL14586494	0.92	CYP3A4 (0.50)	CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL14586118	0.92	CYP3A4 (0.50)	CYP3A4ADRB3ADRA2BADRA2CCTSB

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
WO-2004094452-A2	MACROCYCLIC ISOQUINOLINE PEPTIDE INHIBITORS OF HEPATITIS C VIRUS	BRISTOL-MYERS SQUIBB COMPANY (US)	2004-11-04	—	—	WO	disclosed