SCHEMBL14586229

CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3cccc4ccncc34)C[C@H]1C(=O)N2

nearest known ligand 0.47

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	ADRB3	P13945	1/20	0.47

▸	ADRA2B	P18089	1/20	0.47

▸	ADRA2C	P18825	1/20	0.47

▸	CYP3A4	P08684	2/20	0.41

▸	HCRTR1	O43613	1/20	0.32

▸	HCRTR2	O43614	1/20	0.32

▸	CTSB	P07858	1/20	0.31

▸	BACE1	P56817	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
SCHEMBL14586231	0.92	ADRB3 (0.52)	ADRB3ADRA2BADRA2CCYP3A4HCRTR1
SCHEMBL8305648	0.89	CYP3A4 (0.46)	ADRB3ADRA2BADRA2CCYP3A4HCRTR1
SCHEMBL5564314	0.89	CYP3A4 (0.46)	ADRB3ADRA2BADRA2CCYP3A4HCRTR1
SCHEMBL3693821	0.89	CYP3A4 (0.46)	ADRB3ADRA2BADRA2CCYP3A4HCRTR1
SCHEMBL5564319	0.89	CYP3A4 (0.46)	ADRB3ADRA2BADRA2CCYP3A4HCRTR1
SCHEMBL10009978	0.88	ADRB3 (0.45)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL10009979	0.88	ADRB3 (0.45)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL8314727	0.85	ADRB3 (0.44)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL13783730	0.85	ADRB3 (0.44)	ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL3067828	0.84	ADRB3 (0.45)	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 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