SCHEMBL10117839

COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3cc4cc(NC(=O)[C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)ccc4[nH]3)cc2)c[nH]1)C(C)C

nearest known ligand 0.51

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	7/20	0.51

▸	CYP2C9	P11712	5/20	0.51

▸	NR1I2	O75469	2/20	0.51

▸	ABCB11	O95342	1/20	0.51

▸	OPRK1	P41145	1/20	0.51

▸	KCNH2	Q12809	1/20	0.51

▸	CYP1A2	P05177	3/20	0.49

▸	CYP2D6	P10635	2/20	0.47

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
SCHEMBL12600134	0.91	CYP3A4 (0.51)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL10117853	0.86	CYP3A4 (0.37)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL10117915	0.83	CYP3A4 (0.58)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL10117800	0.82	CYP3A4 (0.42)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL10117336	0.81	CYP3A4 (0.48)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL10117302	0.80	CYP3A4 (0.57)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
Daclatasvir SCHEMBL17897804	0.79	CYP3A4 (0.71)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
Daclatasvir SCHEMBL12188233	0.79	CYP3A4 (0.71)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
Daclatasvir SCHEMBL27133901	0.79	CYP3A4 (0.71)	CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL12565400	0.79	CYP3A4 (0.54)	CYP3A4CYP2C9NR1I2ABCB11OPRK1

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