SCHEMBL873095

CN(C)[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N(C)C)CN4C(=O)Cc4ccccc4)cc3)cc2)N(OCCc2ccccc2)C1

nearest known ligand 0.38

Predicted protein targets (top 17)

	gene	UniProt	supporting neighbours	confidence
▸	HDAC8	Q9BY41	3/20	0.38

▸	CTSS	P25774	1/20	0.37

▸	CTSK	P43235	1/20	0.37

▸	CYP2D6	P10635	3/20	0.36

▸	S1PR1	P21453	3/20	0.36

▸	CYP3A4	P08684	2/20	0.36

▸	AGTR2	P50052	4/20	0.36

▸	MCHR1	Q99705	2/20	0.35

▸	POLB	P06746	1/20	0.35

▸	BCHE	P06276	1/20	0.35

▸	ACHE	P22303	1/20	0.35

▸	CYP2C9	P11712	2/20	0.34

▸	MMP2	P08253	1/20	0.34

▸	ANPEP	P15144	1/20	0.34

▸	MAOA	P21397	1/20	0.34

▸	MAOB	P27338	1/20	0.34

▸	NAMPT	P43490	2/20	0.34

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
SCHEMBL845429	0.90	CTSS (0.44)	HDAC8CTSSCTSKCYP2D6S1PR1
SCHEMBL873144	0.85	HDAC8 (0.37)	HDAC8CTSSCTSKCYP2D6S1PR1
SCHEMBL845354	0.78	POLB (0.57)	POLB
SCHEMBL846148	0.76	POLB (0.51)	HDAC8CTSSCTSKCYP2D6S1PR1
SCHEMBL845778	0.75	CTSS (0.43)	HDAC8CTSSCTSKCYP2D6S1PR1
SCHEMBL872636	0.75	POLB (0.33)	POLBBCHEACHEMAOAMAOB
SCHEMBL872515	0.75	PIK3CA (0.33)	POLBMAOAMAOBNAMPT
SCHEMBL10119509	0.74	PAX8 (0.35)	CYP2D6S1PR1CYP3A4CYP2C9MMP2
SCHEMBL845439	0.73	ALDH1A1 (0.38)	MCHR1POLBMAOAMAOBNAMPT
SCHEMBL873619	0.72	TP53 (0.34)	BCHEACHE

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-8143288-B2	Inhibitors of HCV replication	BRISTOL-MYERS SQUIBB COMPANY (US)	2012-03-27	—	—	US	disclosed