SCHEMBL692355

[CH2][C@@H](C)C(=O)N1CCC[C@H]1c1nc(C(F)(F)F)c(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cn3)cc2)[nH]1

nearest known ligand 0.56

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	7/20	0.56

▸	CYP2C9	P11712	5/20	0.56

▸	CYP1A2	P05177	3/20	0.56

▸	CYP2D6	P10635	2/20	0.56

▸	KCNH2	Q12809	2/20	0.54

▸	NR1I2	O75469	2/20	0.54

▸	ABCB11	O95342	1/20	0.54

▸	OPRK1	P41145	1/20	0.54

▸	HPGDS	O60760	4/20	0.39

▸	PRCP	P42785	4/20	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
SCHEMBL12159745	0.96	CYP3A4 (0.60)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL15482035	0.96	CYP3A4 (0.60)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL2952425	0.94	CYP3A4 (0.57)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL13747774	0.94	CYP3A4 (0.57)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL15482032	0.91	CYP3A4 (0.68)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL12159736	0.91	CYP3A4 (0.68)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL692356	0.91	CYP3A4 (0.56)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL2579584	0.90	CYP3A4 (0.53)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL690580	0.90	CYP3A4 (0.53)	CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL2576426	0.90	CYP3A4 (0.71)	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	claimed