SCHEMBL12797299

SCHEMBL12797299

COc1nn(CC(F)F)cc1Nc1ncc2cnn(Cc3ccccc3N)c2n1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
JAK3 P52333 1/20 0.35
MAP4K1 Q92918 7/20 0.35
LRRK2 Q5S007 4/20 0.35
TTK P33981 1/20 0.34
MAP3K14 Q99558 2/20 0.34
PIK3CD O00329 1/20 0.34
PIK3CA P42336 1/20 0.34
PIK3CG P48736 1/20 0.34
EIF2AK4 Q9P2K8 1/20 0.33
MAP4K3 Q8IVH8 1/20 0.32
ADORA2A P29274 1/20 0.32
ADORA1 P30542 1/20 0.32
FLT4 P35916 1/20 0.32
JAK2 O60674 1/20 0.31
JAK1 P23458 1/20 0.31

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
SCHEMBL12796990 0.89 LRRK2 (0.36) JAK3MAP4K1LRRK2MAP3K14ADORA2A
SCHEMBL12797294 0.89 JAK3 (0.39) JAK3JAK2JAK1
SCHEMBL12796218 0.88 LRRK2 (0.36) JAK3MAP4K1LRRK2TTKEIF2AK4
SCHEMBL12796184 0.88 JAK3 (0.39) JAK3MAP4K1LRRK2EIF2AK4MAP4K3
SCHEMBL12795371 0.88 JAK3 (0.40) JAK3LRRK2TTKEIF2AK4
SCHEMBL1663154 0.88 MAP3K14 (0.40) JAK3LRRK2TTKMAP3K14JAK2
SCHEMBL12797397 0.85 TTK (0.38) JAK3LRRK2TTKMAP3K14PIK3CD
SCHEMBL12959677 0.82 NPBWR1 (0.38) JAK3LRRK2MAP3K14JAK2JAK1
SCHEMBL12959686 0.81 TTK (0.35) JAK3LRRK2TTKMAP3K14PIK3CD
SCHEMBL12797396 0.81 MAP3K14 (0.40) JAK3LRRK2TTKMAP3K14PIK3CD

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-2011048082-A1 HETEROCYCLYL PYRAZOLOPYRIMIDINE ANALOGUES AS JAK INHIBITORS CELLZOME LIMITED (GB) 2011-04-28 WO disclosed