SCHEMBL2522652

SCHEMBL2522652

CCS(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc4nc(CN5CCN(CCO)CC5)[nH]c4c3)nn12

nearest known ligand 0.51

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALK Q9UM73 13/20 0.51
FLT3 P36888 3/20 0.51
INSR P06213 3/20 0.48
NPM1 P06748 1/20 0.43
JAK2 O60674 8/20 0.40
CYP3A4 P08684 2/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
KCNH2 Q12809 1/20 0.40
GRIN1 Q05586 1/20 0.40
GRIN2B Q13224 1/20 0.40

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
SCHEMBL522279 0.86 JAK2 (0.53) ALKINSRNPM1JAK2CYP3A4
SCHEMBL520675 0.86 ALK (0.57) ALKFLT3INSRNPM1JAK2
SCHEMBL2508745 0.81 ALK (0.48) ALKFLT3INSRJAK2CYP3A4
SCHEMBL520669 0.80 JAK2 (0.59) ALKFLT3INSRJAK2KCNH2
SCHEMBL522567 0.80 ALK (0.65) ALKFLT3INSRNPM1JAK2
SCHEMBL521274 0.79 JAK2 (0.61) ALKFLT3INSRNPM1JAK2
SCHEMBL521346 0.78 JAK2 (0.54) ALKFLT3INSRJAK2CYP3A4
SCHEMBL521816 0.77 JAK2 (0.51) ALKFLT3INSRJAK2
SCHEMBL16530527 0.77 ALK (0.50) ALKFLT3INSRJAK2CYP3A4
SCHEMBL522205 0.77 JAK2 (0.53) ALKFLT3INSRJAK2

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
EP-2376491-A1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS Cephalon, Inc. (US) 2011-10-19 EP disclosed
WO-2010071885-A1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS CEPHALON, INC. (US) 2010-06-24 WO disclosed