SCHEMBL4458801

SCHEMBL4458801

CN(C)CC(C)(C)CN1CCN(c2ccc(Nc3nccc(-c4ccc(N5C(=O)CCC5C(N)=O)cc4)n3)cc2F)CC1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 12/20 0.46
JAK3 P52333 9/20 0.46
CCNA2 P20248 3/20 0.40
CDK2 P24941 3/20 0.40
CCNA1 P78396 3/20 0.40
EGFR P00533 1/20 0.40
JAK1 P23458 5/20 0.39
SYK P43405 1/20 0.38
PIM1 P11309 1/20 0.38
CDK4 P11802 1/20 0.38
CCND3 P30281 1/20 0.38
GSK3B P49841 1/20 0.38
HDAC1 Q13547 2/20 0.37
HDAC6 Q9UBN7 2/20 0.37
HDAC3 O15379 1/20 0.37
NCOR1 O75376 1/20 0.37
TYK2 P29597 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC8 Q9BY41 1/20 0.37

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
SCHEMBL4382091 0.91 JAK2 (0.46) JAK2JAK3CDK2JAK1HDAC1
SCHEMBL4385021 0.81 JAK2 (0.55) JAK2JAK3CCNA2CDK2CCNA1
SCHEMBL4385032 0.81 JAK2 (0.55) JAK2JAK3CCNA2CDK2CCNA1
SCHEMBL13588597 0.76 JAK2 (0.44) JAK2JAK3CCNA2CDK2CCNA1
SCHEMBL4383238 0.75 JAK2 (0.57) JAK2JAK3JAK1HDAC1HDAC6
SCHEMBL4377860 0.74 JAK2 (0.56) JAK2JAK3CDK2JAK1HDAC1
SCHEMBL4383067 0.74 JAK2 (0.68) JAK2JAK3JAK1HDAC1HDAC6
SCHEMBL4469914 0.73 JAK2 (0.68) JAK2JAK3JAK1HDAC1HDAC6
SCHEMBL4459479 0.73 JAK2 (0.68) JAK2JAK3JAK1HDAC1HDAC6
SCHEMBL4383216 0.73 JAK2 (0.68) JAK2JAK3JAK1HDAC1HDAC6

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-2009017838-A2 COMBINATIONS OF JAK-2 INHIBITORS AND OTHER AGENTS EXELIXIS, INC. (US) 2009-02-05 WO claimed