SCHEMBL4583495

SCHEMBL4583495

CC(=O)Nc1ccc(-c2ccnc(Nc3ccc([N+]4(C(C)(C)C)CCC(NC(=O)[O-])CC4)cc3)n2)cc1

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 14/20 0.55
JAK3 P52333 1/20 0.55
IKBKB O14920 3/20 0.49
CHUK O15111 1/20 0.49
HDAC6 Q9UBN7 6/20 0.47
HDAC1 Q13547 5/20 0.47
PLK1 P53350 1/20 0.44
KDM4E B2RXH2 1/20 0.43
MEN1 O00255 1/20 0.43
PRNP P04156 1/20 0.43
POLB P06746 1/20 0.43
GAA P10253 1/20 0.43
KMT2A Q03164 1/20 0.43

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
SCHEMBL4378143 0.77 JAK2 (0.90) JAK2JAK3IKBKBCHUKHDAC6
SCHEMBL4564955 0.77 JAK2 (0.50) JAK2JAK3IKBKBCHUKHDAC6
SCHEMBL13588599 0.75 JAK2 (0.81) JAK2JAK3IKBKBCHUKHDAC6
SCHEMBL4380076 0.74 JAK2 (0.68) JAK2JAK3IKBKBCHUKHDAC6
SCHEMBL4376660 0.73 JAK2 (0.76) JAK2JAK3IKBKBCHUKHDAC1
SCHEMBL4383820 0.72 JAK2 (1.00) JAK2JAK3IKBKBHDAC6HDAC1
SCHEMBL4390300 0.72 JAK2 (0.67) JAK2JAK3IKBKBHDAC1
SCHEMBL4376505 0.71 JAK2 (0.79) JAK2JAK3IKBKBCHUKHDAC6
SCHEMBL4388808 0.71 JAK2 (0.79) JAK2JAK3IKBKBCHUKHDAC6
SCHEMBL4385049 0.71 JAK2 (0.67) JAK2JAK3HDAC6HDAC1PLK1

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