SCHEMBL3956508

SCHEMBL3956508

COc1ccc2nccc(C#CC3(O)CCN(C(=O)OCC(C)C)CC3)c2n1

nearest known ligand 0.36

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
OGA O60502 1/20 0.36
SCN9A Q15858 1/20 0.36
KCNH2 Q12809 5/20 0.34
JAK2 O60674 2/20 0.34
JAK1 P23458 2/20 0.34
KIT P10721 1/20 0.33
GHSR Q92847 1/20 0.32
PIK3CD O00329 1/20 0.32
PIK3CA P42336 1/20 0.32
PIK3CB P42338 1/20 0.32
PIK3CG P48736 1/20 0.32
GRM5 P41594 1/20 0.32
HRH2 P25021 1/20 0.32
HRH1 P35367 1/20 0.32
SLC2A1 P11166 1/20 0.32

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL5747753 0.86 OPRD1 (0.41) OGASCN9AGRM5
SCHEMBL3956506 0.85 MAP4K4 (0.39) OGAJAK2JAK1PIK3CDGRM5
SCHEMBL3960271 0.80 KCNH2 (0.41) SCN9AKCNH2
SCHEMBL5750818 0.78 GRM5 (0.41) OGASCN9AGRM5
SCHEMBL1148210 0.76 KCNH2 (0.39) KCNH2PIK3CDPIK3CAPIK3CBPIK3CG
SCHEMBL1148209 0.76 KCNH2 (0.39) KCNH2PIK3CDPIK3CAPIK3CBPIK3CG
SCHEMBL1148213 0.76 KCNH2 (0.39) KCNH2PIK3CDPIK3CAPIK3CBPIK3CG
SCHEMBL3695758 0.73 KCNH2 (0.35) OGAKCNH2
SCHEMBL5265774 0.70 KCNH2 (0.41) KCNH2JAK2JAK1
SCHEMBL3956031 0.68 JAK2 (0.37) JAK2JAK1KITHRH2HRH1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1784410-A4 ANTIBACTERIAL AGENTS GLAXO GROUP LTD (GB) 2009-07-15 EP disclosed
EP-1784410-A2 ANTIBACTERIAL AGENTS GLAXO GROUP LIMITED (GB) 2007-05-16 EP disclosed
WO-2006020561-A2 ANTIBACTERIAL AGENTS GLAXO GROUP LIMITED (GB) 2006-02-23 WO disclosed