SCHEMBL4583408

SCHEMBL4583408

NC(=O)Cc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC5CC5)CC4)cc3)n2)cc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 18/20 0.57
JAK3 P52333 10/20 0.52
JAK1 P23458 5/20 0.52
HDAC1 Q13547 3/20 0.52
TYK2 P29597 3/20 0.52
HDAC6 Q9UBN7 2/20 0.52
HDAC3 O15379 1/20 0.52
NCOR1 O75376 1/20 0.52
HDAC2 Q92769 1/20 0.52
HDAC8 Q9BY41 1/20 0.52
ACVR1 Q04771 1/20 0.51
PDGFRB P09619 2/20 0.50
FLT3 P36888 2/20 0.50
IKBKB O14920 1/20 0.50
KIT P10721 1/20 0.50
PDGFRA P16234 1/20 0.50
FLT1 P17948 1/20 0.50
RPS6KB1 P23443 1/20 0.50
FLT4 P35916 1/20 0.50
KDR P35968 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 0.89 JAK2 (0.59) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4602091 0.86 GSK3B (0.57) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4393252 0.85 JAK2 (0.75) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4830383 0.84 JAK2 (0.53) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4381182 0.82 JAK2 (0.60) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4382350 0.81 JAK2 (0.76) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4584356 0.79 JAK2 (0.52) JAK2JAK3HDAC1HDAC6
SCHEMBL4828914 0.79 JAK2 (0.52) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL3759170 0.77 MAPK8 (0.71) JAK2JAK3HDAC1HDAC6IKBKB
SCHEMBL4385527 0.76 JAK2 (0.76) JAK2JAK3HDAC1HDAC6

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 claimed