SCHEMBL4464541

SCHEMBL4464541

CN1CCN(CCCNC(=O)CNc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 20/20 0.59
JAK3 P52333 13/20 0.57
JAK1 P23458 6/20 0.57
HDAC1 Q13547 4/20 0.57
TYK2 P29597 4/20 0.57
HDAC6 Q9UBN7 3/20 0.57
BMPR1B O00238 1/20 0.57
PLK4 O00444 1/20 0.57
CIT O14578 1/20 0.57
GAK O14976 1/20 0.57
OPA1 O60313 1/20 0.57
ROCK2 O75116 1/20 0.57
STK16 O75716 1/20 0.57
PRKD3 O94806 1/20 0.57
CSNK2A2 P19784 1/20 0.57
CDK2 P24941 1/20 0.57
MARK3 P27448 1/20 0.57
BMPR1A P36894 1/20 0.57
TGFBR1 P36897 1/20 0.57
STAT3 P40763 1/20 0.57

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
SCHEMBL4391059 0.88 JAK2 (0.65) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4375111 0.87 JAK2 (0.57) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4385136 0.86 JAK2 (0.68) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4379102 0.84 JAK2 (0.71) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4385354 0.83 JAK2 (0.62) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4381946 0.80 JAK2 (0.76) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4378317 0.80 JAK2 (0.71) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4379982 0.78 JAK2 (0.70) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4379832 0.78 JAK2 (0.75) JAK2JAK3JAK1HDAC1TYK2
SCHEMBL4379953 0.77 JAK2 (0.79) JAK2JAK3JAK1HDAC1TYK2

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-2009017838-A2 COMBINATIONS OF JAK-2 INHIBITORS AND OTHER AGENTS EXELIXIS, INC. (US) 2009-02-05 WO claimed
WO-2008124085-A2 METHODS OF USING COMBINATIONS OF MEK AND JAK-2 INHIBITORS EXELIXIS, INC. (US) 2008-10-16 WO claimed