SCHEMBL12436783

COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc(-c2cnc(-c3ccc(-c4c[nH]c([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc3C)c(C)c2)c[nH]1)C(C)C

nearest known ligand 0.38

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	7/20	0.38

▸	CYP2C9	P11712	6/20	0.38

▸	NR1I2	O75469	2/20	0.38

▸	KCNH2	Q12809	2/20	0.38

▸	ABCB11	O95342	1/20	0.38

▸	OPRK1	P41145	1/20	0.38

▸	CYP1A2	P05177	3/20	0.35

▸	CYP2D6	P10635	2/20	0.34

▸	ABL1	P00519	1/20	0.30

▸	BCR	P11274	1/20	0.30

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
SCHEMBL12436396	0.94	CYP3A4 (0.32)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL17066336	0.87	CYP3A4 (0.44)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL17066337	0.86	CYP3A4 (0.39)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL17066300	0.86	CYP3A4 (0.45)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL17066342	0.85	CYP3A4 (0.42)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL889343	0.84	CYP3A4 (0.42)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL17066339	0.83	CYP3A4 (0.43)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL15992705	0.83	CYP3A4 (0.55)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL12436925	0.81	PREP (0.36)	—
SCHEMBL16062560	0.81	CYP3A4 (0.40)	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 1 patent. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-2011091532-A1	HEPATITIS C INHIBITOR COMPOUNDS	BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE)	2011-08-04	—	—	WO	disclosed