SCHEMBL3462878

Nc1ncc(-c2cccc(CNC(=O)Nc3ccc(-c4ccccc4)cc3)c2)nc1C(=O)N[C@H]1CCCNC1.Nc1ncc(-c2cccc(CNS(=O)(=O)c3ccc4c(c3)CCO4)c2)nc1C(=O)N[C@H]1CCCNC1.Nc1ncc(-c2cccc(CNS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)nc1C(=O)N[C@H]1CCCNC1.Nc1ncc(-c2cccc(CNS(=O)(=O)c3ccc4cccnc4c3)c2)nc1C(=O)N[C@H]1CCCNC1

nearest known ligand 0.37

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	ATR	Q13535	7/20	0.37

▸	CHRM5	P08912	1/20	0.37

▸	NAMPT	P43490	5/20	0.36

▸	TYRO3	Q06418	5/20	0.36

▸	NPC1	O15118	1/20	0.35

▸	POLB	P06746	1/20	0.35

▸	RAB9A	P51151	1/20	0.35

▸	ROCK2	O75116	1/20	0.34

▸	PKN2	Q16513	1/20	0.34

▸	PRKDC	P78527	1/20	0.34

▸	ATM	Q13315	1/20	0.34

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
SCHEMBL3460357	0.85	TYRO3 (0.46)	ATRTYRO3
SCHEMBL3460548	0.84	TYRO3 (0.47)	ATRTYRO3
SCHEMBL3460409	0.83	TYRO3 (0.48)	ATRTYRO3
SCHEMBL3460839	0.82	TYRO3 (0.48)	ATRTYRO3
SCHEMBL3462542	0.80	ATR (0.46)	ATRNAMPTTYRO3NPC1RAB9A
SCHEMBL3460447	0.80	ATR (0.54)	ATRTYRO3ROCK2PKN2PRKDC
SCHEMBL3460049	0.78	CHRM3 (0.50)	ATRTYRO3NPC1RAB9AROCK2
SCHEMBL3461897	0.77	ATR (0.44)	ATRTYRO3RAB9AROCK2PKN2
SCHEMBL3461263	0.75	ATR (0.50)	ATRTYRO3ROCK2PKN2
SCHEMBL3462301	0.75	ATR (0.50)	ATRTYRO3ROCK2PKN2

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-7704995-B2	Protein kinase modulators and methods of use	EXELIXIS, INC. (US)	2010-04-27	—	—	US	claimed