SCHEMBL22650461

SCHEMBL22650461

CC(C)c1cnn2ccc(-c3ccnc(Nc4ccn(CC5CCN(C(=O)CC#N)CC5)n4)n3)cc12

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
MAP3K14 Q99558 11/20 0.47
JAK1 P23458 5/20 0.37
JAK2 O60674 5/20 0.37
JAK3 P52333 4/20 0.37
IKBKE Q14164 1/20 0.36
TBK1 Q9UHD2 1/20 0.36
IRAK4 Q9NWZ3 1/20 0.36
TYK2 P29597 1/20 0.35

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
SCHEMBL22650494 0.92 MAP3K14 (0.46) MAP3K14JAK1JAK2JAK3TBK1
SCHEMBL22650489 0.84 MAP3K14 (0.48) MAP3K14IKBKETBK1
SCHEMBL22650849 0.74 CDK1 (0.47) JAK1JAK2JAK3
SCHEMBL22650848 0.73 CDK1 (0.49) JAK1JAK2JAK3
SCHEMBL22650936 0.72 IKBKE (0.48) MAP3K14JAK1JAK2JAK3IKBKE
SCHEMBL22650851 0.72 IKBKB (0.56)
SCHEMBL22650921 0.72 MTOR (0.49)
SCHEMBL22650796 0.70 CDK2 (0.44) JAK2JAK3
SCHEMBL22650923 0.70 MAPK8 (0.54) JAK2
SCHEMBL22650920 0.69 CDK2 (0.54) JAK1JAK2JAK3TYK2

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-2020224568-A1 CDK INHIBITORS QILU REGOR THERAPEUTICS INC. (CN) 2020-11-12 WO disclosed