SCHEMBL700050

C[C@@H](c1ncc(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)C(C)(C)C)nc4C(F)(F)F)cc3)cc2)[nH]1)N(C)C(=O)OC(C)(C)C

nearest known ligand 0.43

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	6/20	0.43

▸	CYP2C9	P11712	4/20	0.43

▸	CYP1A2	P05177	2/20	0.43

▸	CYP2D6	P10635	1/20	0.43

▸	KCNH2	Q12809	2/20	0.40

▸	NR1I2	O75469	2/20	0.40

▸	ABCB11	O95342	1/20	0.40

▸	OPRK1	P41145	1/20	0.40

▸	PRCP	P42785	8/20	0.39

▸	RIPK1	Q13546	1/20	0.33

▸	AAK1	Q2M2I8	1/20	0.32

▸	HPGDS	O60760	1/20	0.32

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
SCHEMBL2579880	0.94	CYP3A4 (0.43)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL2965642	0.94	CYP3A4 (0.43)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL16106090	0.89	CYP3A4 (0.38)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL13747841	0.88	CYP3A4 (0.43)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL16105875	0.84	KCNH2 (0.42)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL2591007	0.81	CYP3A4 (0.52)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL2957302	0.81	CYP3A4 (0.52)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL12159740	0.81	CYP3A4 (0.54)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL1746980	0.79	CYP3A4 (0.52)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL13635770	0.79	CYP3A4 (0.52)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2

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
EP-2049116-B1	HEPATITIS C VIRUS INHIBITORS	BRISTOL MYERS SQUIBB CO (US)	2012-02-29	—	—	EP	disclosed