SCHEMBL707966

CCOC(=O)[C@@H](O[C@H]1CC[C@@H]2C(C(C)(C)C)N(C(=O)O)C[C@H]2[C@@H]1c1ccccc1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.40

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	TACR1	P25103	17/20	0.40

▸	CETP	P11597	3/20	0.37

▸	CYP3A4	P08684	1/20	0.33

▸	CYP2C8	P10632	1/20	0.33

▸	CYP2D6	P10635	1/20	0.33

▸	CYP2C9	P11712	1/20	0.33

▸	TACR2	P21452	1/20	0.33

▸	TACR3	P29371	1/20	0.33

▸	CYP2C19	P33261	1/20	0.33

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
SCHEMBL705734	1.00	TACR1 (0.40)	TACR1CETPCYP3A4CYP2C8CYP2D6
SCHEMBL704351	0.88	TACR1 (0.42)	TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL705499	0.85	TACR1 (0.38)	TACR1CETPCYP3A4CYP2C8CYP2D6
SCHEMBL2893525	0.83	TACR1 (0.48)	TACR1CETPCYP3A4CYP2C8CYP2D6
SCHEMBL705458	0.83	TACR1 (0.48)	TACR1CETPCYP3A4CYP2C8CYP2D6
SCHEMBL705733	0.80	TACR1 (0.46)	TACR1CETPCYP3A4CYP2C8CYP2D6
SCHEMBL707965	0.80	TACR1 (0.46)	TACR1CETPCYP3A4CYP2C8CYP2D6
SCHEMBL5520592	0.73	TACR1 (0.65)	TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL707044	0.72	HDAC4 (0.34)	—
SCHEMBL705189	0.70	TACR1 (0.49)	TACR1CYP3A4CYP2C8CYP2D6CYP2C9

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
US-8124633-B2	Hydroxymethyl ether hydroisoindoline tachykinin receptor antagonists	MERCK SHARP & DOHME CORP. (US)	2012-02-28	—	—	US	disclosed