SCHEMBL16085110

COc1cc(C)c(S(=O)(=O)N[C@@H](CC(O)NCCCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCOCCOCCOCCO[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)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C

nearest known ligand 0.48

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	F2	P00734	1/20	0.48

▸	MDK	P21741	4/20	0.37

▸	SETD7	Q8WTS6	1/20	0.36

▸	PSEN1	P49768	3/20	0.34

▸	PSEN2	P49810	3/20	0.34

▸	APH1B	Q8WW43	3/20	0.34

▸	NCSTN	Q92542	3/20	0.34

▸	APH1A	Q96BI3	3/20	0.34

▸	PSENEN	Q9NZ42	3/20	0.34

▸	PADI6	Q6TGC4	1/20	0.33

▸	PLG	P00747	1/20	0.33

▸	PRSS1	P07477	1/20	0.33

▸	PRSS2	P07478	1/20	0.33

▸	PRSS3	P35030	1/20	0.33

▸	TPSAB1	Q15661	1/20	0.33

▸	DRD3	P35462	1/20	0.33

▸	CASP3	P42574	2/20	0.33

▸	KDM4E	B2RXH2	1/20	0.33

▸	EGLN1	Q9GZT9	1/20	0.33

▸	KDM2A	Q9Y2K7	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
SCHEMBL29589310	0.96	F2 (0.49)	F2MDKSETD7PSEN1PSEN2
SCHEMBL13551195	0.86	F2 (0.57)	F2PLG
SCHEMBL4732589	0.85	F2 (0.42)	F2MDKSETD7PSEN1PSEN2
SCHEMBL12799315	0.85	F2 (0.45)	F2MDKSETD7PSEN1PSEN2
SCHEMBL12799348	0.85	F2 (0.45)	F2MDKSETD7PSEN1PSEN2
SCHEMBL12458605	0.85	F2 (0.45)	F2MDKSETD7PSEN1PSEN2
SCHEMBL12458597	0.83	F2 (0.43)	F2MDKSETD7PADI6PLG
SCHEMBL12458604	0.82	F2 (0.42)	F2MDKSETD7PSEN1PSEN2
SCHEMBL12458591	0.82	F2 (0.42)	F2MDKSETD7PSEN1PSEN2
SCHEMBL12458601	0.81	F2 (0.43)	F2MDKSETD7

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-20140275226-A1	METHOD OF CONTROLLING COAGULATION	DUKE UNIVERSITY (US)	2014-09-18	—	—	US	disclosed