SCHEMBL625569

COC(=O)NC[C@@H](C)CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)ccc2c1

nearest known ligand 0.58

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	7/20	0.58

▸	CYP2C9	P11712	5/20	0.58

▸	NR1I2	O75469	2/20	0.58

▸	KCNH2	Q12809	2/20	0.58

▸	ABCB11	O95342	1/20	0.58

▸	OPRK1	P41145	1/20	0.58

▸	CYP1A2	P05177	3/20	0.55

▸	CYP2D6	P10635	2/20	0.53

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
SCHEMBL627101	0.94	CYP3A4 (0.61)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL627100	0.94	CYP3A4 (0.61)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL625538	0.92	CYP3A4 (0.63)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL621561	0.92	CYP3A4 (0.67)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL621560	0.92	CYP3A4 (0.67)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL613102	0.90	CYP3A4 (0.65)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL613103	0.90	CYP3A4 (0.65)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL612557	0.90	CYP3A4 (0.65)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL612558	0.90	CYP3A4 (0.65)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL10024937	0.90	CYP3A4 (0.65)	CYP3A4CYP2C9NR1I2KCNH2ABCB11

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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-2012020036-A1	HEPATITIS C VIRUS INHIBITORS	F. HOFFMANN-LA ROCHE AG (CH)	2012-02-16	—	—	WO	claimed
WO-2012020036-A1	HEPATITIS C VIRUS INHIBITORS	F. HOFFMANN-LA ROCHE AG (CH)	2012-02-16	—	—	WO	disclosed