SCHEMBL3955447

SCHEMBL3955447

N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)O)CC4)cc3)n2)cc1

nearest known ligand 0.85

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 20/20 0.85
HDAC1 Q13547 4/20 0.85
JAK3 P52333 16/20 0.80
JAK1 P23458 15/20 0.80
BMPR1B O00238 1/20 0.78
PLK4 O00444 1/20 0.78
CIT O14578 1/20 0.78
GAK O14976 1/20 0.78
OPA1 O60313 1/20 0.78
ROCK2 O75116 1/20 0.78
STK16 O75716 1/20 0.78
PRKD3 O94806 1/20 0.78
CSNK2A2 P19784 1/20 0.78
CDK2 P24941 1/20 0.78
MARK3 P27448 1/20 0.78
TYK2 P29597 1/20 0.78
BMPR1A P36894 1/20 0.78
TGFBR1 P36897 1/20 0.78
STAT3 P40763 1/20 0.78
STAT5A P42229 1/20 0.78

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
SCHEMBL30052712 0.91 JAK2 (0.83) JAK2HDAC1JAK3JAK1BMPR1B
SCHEMBL2855338 0.91 JAK2 (0.83) JAK2HDAC1JAK3JAK1BMPR1B
SCHEMBL2857083 0.90 JAK2 (0.80) JAK2HDAC1JAK3JAK1BMPR1B
SCHEMBL23897374 0.89 JAK2 (0.79) JAK2HDAC1JAK3JAK1BMPR1B
SCHEMBL13906566 0.89 JAK2 (0.78) JAK2HDAC1JAK3JAK1BMPR1B
SCHEMBL16446784 0.88 JAK2 (0.81) JAK2HDAC1JAK3JAK1BMPR1B
SCHEMBL3958909 0.88 JAK2 (0.81) JAK2HDAC1JAK3JAK1BMPR1B
SCHEMBL4052626 0.88 JAK2 (0.76) JAK2HDAC1JAK3JAK1BMPR1B
Momelotinib SCHEMBL22282523 0.88 JAK2 (1.00) JAK2HDAC1JAK3JAK1BMPR1B
Momelotinib SCHEMBL2237234 0.88 JAK2 (1.00) JAK2HDAC1JAK3JAK1BMPR1B

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-2009029998-A1 RETROMETABOLIC COMPOUNDS CYTOPIA RESEARCH PTY LTD (AU) 2009-03-12 WO claimed
WO-2009029998-A1 RETROMETABOLIC COMPOUNDS CYTOPIA RESEARCH PTY LTD (AU) 2009-03-12 WO disclosed