SCHEMBL3363498

SCHEMBL3363498

COc1ccc(CNc2cc(-c3ccc(C#N)cc3C(F)(F)F)ccn2)cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CLK4 Q9HAZ1 5/20 0.54
DYRK1A Q13627 3/20 0.54
PDE5A O76074 1/20 0.45
MAPK13 O15264 2/20 0.44
MAPK12 P53778 2/20 0.44
MAPK11 Q15759 2/20 0.44
MAPK14 Q16539 2/20 0.44
KCNH2 Q12809 5/20 0.44
VNN1 O95497 2/20 0.43
GSK3B P49841 1/20 0.43
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
HPGD P15428 1/20 0.41
CYP2C19 P33261 1/20 0.41
TP53 P04637 1/20 0.41
MAPT P10636 1/20 0.41
CLK1 P49759 1/20 0.41

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
SCHEMBL3399312 0.85 CLK4 (0.57) CLK4DYRK1APDE5AMAPK13MAPK12
SCHEMBL439371 0.82 CLK4 (0.66) CLK4DYRK1APDE5AVNN1KDM4E
SCHEMBL3397266 0.78 CLK4 (0.56) CLK4DYRK1APDE5AMAPK13MAPK12
SCHEMBL13426135 0.77 KCNH2 (0.45) MAPK14KCNH2KDM4EALDH1A1CYP1A2
SCHEMBL2311658 0.76 PDE5A (0.50) CLK4DYRK1APDE5AVNN1TP53
SCHEMBL13425540 0.76 KCNH2 (0.51) CLK4MAPK14KCNH2KDM4EALDH1A1
SCHEMBL13426697 0.76 KCNH2 (0.54) CLK4KCNH2GSK3BKDM4EALDH1A1
SCHEMBL13426790 0.74 KCNH2 (0.57) CLK4DYRK1AKCNH2VNN1KDM4E
SCHEMBL13426213 0.74 KCNH2 (0.56) CLK4KCNH2ALDH1A1CYP1A2CYP2D6
SCHEMBL13426229 0.74 KCNH2 (0.56) CLK4DYRK1AMAPK13MAPK12MAPK11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010046780-A2 ANTI VIRAL COMPOUNDS INSTITUT PASTEUR KOREA (KR) 2010-04-29 WO disclosed
WO-2010046780-A2 ANTI VIRAL COMPOUNDS INSTITUT PASTEUR KOREA (KR) 2010-04-29 WO disclosed