SCHEMBL10117800

COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4c[nH]c([C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc3)cc2c1)C(C)C

nearest known ligand 0.42

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	12/20	0.42

▸	CYP2C9	P11712	10/20	0.42

▸	KCNH2	Q12809	2/20	0.42

▸	NR1I2	O75469	2/20	0.42

▸	ABCB11	O95342	1/20	0.42

▸	OPRK1	P41145	1/20	0.42

▸	CYP2C19	P33261	5/20	0.40

▸	CYP1A2	P05177	5/20	0.39

▸	CYP2D6	P10635	4/20	0.39

▸	EP300	Q09472	2/20	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
SCHEMBL12599522	0.91	KCNH2 (0.44)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10117853	0.87	CYP3A4 (0.37)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10117818	0.84	CYP3A4 (0.38)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10117770	0.82	CYP3A4 (0.41)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10117839	0.82	CYP3A4 (0.51)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10117555	0.80	CYP3A4 (0.45)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10117302	0.79	CYP3A4 (0.57)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL894925	0.79	CYP3A4 (0.70)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL27966381	0.79	CYP3A4 (0.70)	CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10224239	0.78	CMA1 (0.49)	CYP3A4CYP2C9KCNH2NR1I2ABCB11

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
WO-2012087976-A2	NOVEL INHIBITORS OF HEPATITIS C VIRUS REPLICATION	INTERMUNE, INC. (US)	2012-06-28	—	—	WO	disclosed