SCHEMBL4602091

SCHEMBL4602091

NC(=O)Cc1ccc(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)cc1

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 1/20 0.57
JAK2 O60674 16/20 0.56
ACVR1 Q04771 1/20 0.54
JAK3 P52333 7/20 0.53
IKBKB O14920 1/20 0.51
HDAC3 O15379 1/20 0.51
NCOR1 O75376 1/20 0.51
JAK1 P23458 1/20 0.51
TYK2 P29597 1/20 0.51
HDAC1 Q13547 1/20 0.51
HDAC2 Q92769 1/20 0.51
HDAC8 Q9BY41 1/20 0.51
HDAC6 Q9UBN7 1/20 0.51
MAPK8 P45983 1/20 0.50
MAPK10 P53779 1/20 0.50

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
SCHEMBL4584094 0.88 JAK2 (0.59) JAK2ACVR1JAK3HDAC3NCOR1
SCHEMBL4830383 0.88 JAK2 (0.53) JAK2JAK3HDAC3NCOR1JAK1
SCHEMBL4385536 0.86 JAK2 (0.73) GSK3BJAK2ACVR1JAK3JAK1
SCHEMBL4583408 0.86 JAK2 (0.57) JAK2ACVR1JAK3IKBKBHDAC3
SCHEMBL3759170 0.82 MAPK8 (0.71) GSK3BJAK2JAK3IKBKBHDAC1
SCHEMBL4584356 0.82 JAK2 (0.52) JAK2JAK3HDAC1HDAC6
SCHEMBL4381182 0.81 JAK2 (0.60) JAK2ACVR1JAK3HDAC3NCOR1
SCHEMBL4383888 0.81 MEN1 (0.68) JAK2JAK3IKBKBJAK1TYK2
SCHEMBL4828753 0.80 JAK2 (0.55) GSK3BJAK2JAK3TYK2HDAC1
SCHEMBL4379827 0.80 JAK2 (0.70) JAK2JAK3JAK1TYK2HDAC1

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008124085-A2 METHODS OF USING COMBINATIONS OF MEK AND JAK-2 INHIBITORS EXELIXIS, INC. (US) 2008-10-16 WO disclosed