SCHEMBL2189359

CC(C)c1ccc(NC(=O)NCc2nc(C(N)=O)c(CCc3cccc(Cl)c3)s2)cc1.CC(C)c1ccc(NC(=O)NCc2nc(C(N)=O)c(CCc3ccccc3F)s2)cc1.CCOc1cccc(CCc2sc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)nc2C(N)=O)c1.C[C@@H](Cc1sc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)nc1C(N)=O)c1ccccc1.O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCc2ccc(F)cc2)cs1

nearest known ligand 0.33

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CNR1	P21554	1/20	0.33

▸	TP53	P04637	1/20	0.32

▸	MAPT	P10636	1/20	0.32

▸	HTRA1	Q92743	3/20	0.31

▸	TRPV1	Q8NER1	1/20	0.31

▸	SLC2A1	P11166	1/20	0.31

▸	F2	P00734	1/20	0.31

▸	F7	P08709	1/20	0.31

▸	ALDH1A1	P00352	1/20	0.31

▸	RAF1	P04049	1/20	0.31

▸	RORC	P51449	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
SCHEMBL2189355	0.89	CNR1 (0.37)	CNR1TP53MAPTHTRA1TRPV1
SCHEMBL2186614	0.78	TRPV1 (0.40)	TP53MAPTTRPV1
SCHEMBL2189564	0.74	TRPV1 (0.35)	TP53MAPTTRPV1ALDH1A1
SCHEMBL4387708	0.73	TRPV1 (0.44)	CNR1TP53MAPTTRPV1ALDH1A1
SCHEMBL4550530	0.73	DGAT2 (0.33)	—
SCHEMBL283213	0.72	TRPV1 (0.58)	CNR1TP53MAPTTRPV1
SCHEMBL2174484	0.71	IGF1R (0.49)	TP53MAPTTRPV1SLC2A1
SCHEMBL2171624	0.71	CNR1 (0.51)	CNR1TP53MAPTALDH1A1
SCHEMBL2188149	0.71	MAPT (0.37)	TP53MAPT
SCHEMBL2185868	0.71	TRPV1 (0.30)	TRPV1

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-7973061-B2	Anaplastic lymphoma kinase modulators and methods of use	EXELIXIS, INC. (US)	2011-07-05	—	—	US	claimed