SCHEMBL577789

SCHEMBL577789

COc1ccc(COc2cc(-c3nc(C)c[nH]3)nc(-c3nc(C(F)(F)F)cs3)n2)cc1

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PDE2A O00408 1/20 0.39
MAPT P10636 5/20 0.35
TP53 P04637 4/20 0.35
SMN1; SMN2 Q16637 3/20 0.35
MEN1 O00255 2/20 0.34
KMT2A Q03164 2/20 0.34
FABP4 P15090 3/20 0.34
PTGES O14684 1/20 0.34
FABP3 P05413 1/20 0.33
CYP19A1 P11511 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC8 Q9BY41 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
HDAC5 Q9UQL6 1/20 0.33
AR P10275 1/20 0.32
PTGS2 P35354 1/20 0.32
CDC25A P30304 1/20 0.32
CDC25B P30305 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
SCHEMBL578162 0.86 PDE2A (0.40) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL578133 0.84 PDE2A (0.37) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL577666 0.83 PTGDR (0.40) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL577899 0.83 COMT (0.44) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL577955 0.82 SRC (0.39) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL578137 0.82 PDE2A (0.39) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL577707 0.82 PDE2A (0.39) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL577521 0.82 PDE2A (0.39) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL577770 0.82 PDE2A (0.39) PDE2AMAPTTP53SMN1; SMN2MEN1
SCHEMBL577781 0.81 PDE2A (0.38) PDE2AMAPTTP53SMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012109398-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS THEREOF, AND THEIR USE FOR TREATING HCV INFECTIONS IDENIX PHARMACEUTICALS, INC. (US) 2012-08-16 WO disclosed
EP-2461811-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS USEFUL AGAINST VIRAL INFECTIONS, PARTICULARLY HCV IDENIX Pharmaceuticals, Inc. (US) 2012-06-13 EP disclosed
EP-2417134-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX Pharmaceuticals, Inc. (US) 2012-02-15 EP disclosed
WO-2011017389-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS USEFUL AGAINST VIRAL INFECTIONS, PARTICULARLY HCV IDENIX PHARMACEUTICALS, INC. (US) 2011-02-10 WO disclosed
WO-2010118078-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS, INC. (US) 2010-10-14 WO disclosed