SCHEMBL458281

SCHEMBL458281

O=C(NCCC(F)(F)F)Oc1cc(NC2CCCC2)nn2c(I)cnc12

nearest known ligand 0.40

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TYK2 P29597 3/20 0.40
TTK P33981 6/20 0.37
CCNE1 P24864 9/20 0.35
CDK2 P24941 9/20 0.35
JAK3 P52333 1/20 0.34
GSK3B P49841 2/20 0.34
S1PR1 P21453 1/20 0.32
FLT3 P36888 1/20 0.32

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
SCHEMBL470186 0.79 TYK2 (0.45) TYK2TTKCCNE1CDK2FLT3
SCHEMBL455869 0.75 TYK2 (0.41) TYK2TTKCCNE1CDK2S1PR1
SCHEMBL17425401 0.73 TYK2 (0.37) TYK2TTK
SCHEMBL458280 0.72 TYK2 (0.43) TYK2TTKCCNE1CDK2FLT3
SCHEMBL458935 0.64 TTK (0.41) TTK
SCHEMBL470188 0.62 TTK (0.74) TTK
SCHEMBL456366 0.60 ERN1 (0.34) TTK
SCHEMBL470189 0.60 CCNE1 (0.42) TYK2TTKCCNE1CDK2FLT3
SCHEMBL456788 0.58 CCNE1 (0.35) TYK2TTKCCNE1CDK2JAK3
SCHEMBL456244 0.58 TTK (0.33) TTK

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2614063-B1 SUBSTITUTED IMIDAZOPYRIDAZINES BAYER IP GMBH (DE) 2016-01-13 EP disclosed
EP-2614063-A1 SUBSTITUTED IMIDAZOPYRIDAZINES Bayer Intellectual Property GmbH (DE) 2013-07-17 EP disclosed
WO-2012032031-A1 SUBSTITUTED IMIDAZOPYRIDAZINES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-03-15 WO disclosed