SCHEMBL4732589

COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)CCCCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)CCCOCCOCCOCCO[C@H]2[C@H](OC)[C@@H](OC)[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@H]6[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OC)O[C@@H]6COS(=O)(=O)O)O[C@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)C(=O)C[C@H](Cc2ccc(C(C)=N)cc2)C(=O)N2CCCCC2)c(C)c1C

nearest known ligand 0.42

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	F2	P00734	1/20	0.42

▸	MDK	P21741	4/20	0.38

▸	SETD7	Q8WTS6	1/20	0.35

▸	CASP3	P42574	2/20	0.32

▸	CASP1	P29466	1/20	0.32

▸	CASP2	P42575	1/20	0.32

▸	CASP7	P55210	1/20	0.32

▸	CASP8	Q14790	1/20	0.32

▸	L3MBTL3	Q96JM7	1/20	0.32

▸	PDE6D	O43924	1/20	0.31

▸	NSD2	O96028	1/20	0.31

▸	NSD3	Q9BZ95	1/20	0.31

▸	FOLH1	Q04609	4/20	0.31

▸	TXK	P42681	1/20	0.31

▸	JAK3	P52333	1/20	0.31

▸	BTK	Q06187	1/20	0.31

▸	PSEN1	P49768	2/20	0.31

▸	PSEN2	P49810	2/20	0.31

▸	APH1B	Q8WW43	2/20	0.31

▸	NCSTN	Q92542	2/20	0.31

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
SCHEMBL12458604	0.97	F2 (0.42)	F2MDKSETD7CASP3CASP1
SCHEMBL12458591	0.97	F2 (0.42)	F2MDKSETD7CASP3CASP1
SCHEMBL12458605	0.94	F2 (0.45)	F2MDKSETD7CASP3CASP1
SCHEMBL12799348	0.94	F2 (0.45)	F2MDKSETD7CASP3CASP1
SCHEMBL12799315	0.94	F2 (0.45)	F2MDKSETD7CASP3CASP1
SCHEMBL12799304	0.93	F2 (0.40)	F2MDKSETD7CASP3CASP1
SCHEMBL12458597	0.91	F2 (0.43)	F2MDKSETD7CASP3CASP1
SCHEMBL4732411	0.88	F2 (0.46)	F2
SCHEMBL29589310	0.87	F2 (0.49)	F2MDKSETD7CASP3CASP1
SCHEMBL12458601	0.87	F2 (0.43)	F2MDKSETD7L3MBTL3PDE6D

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-8168595-B2	Antithrombotic dual inhibitors comprising a biotin residue	Msd Oss B.V (NL)	2012-05-01	—	—	US	disclosed