SCHEMBL4596019

SCHEMBL4596019

O=C1CCSc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1.O=C1CCc2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2N1.O=C1CCc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2N1.O=C1CSc2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2N1.O=C1CSc2cc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)ccc2N1

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 8/20 0.44
PKM P14618 3/20 0.34
PKLR P30613 1/20 0.34
MAPT P10636 1/20 0.34
PDE3B Q13370 1/20 0.32
PDE3A Q14432 1/20 0.32
AKT1 P31749 1/20 0.32
PTGS2 P35354 2/20 0.31
PTGS1 P23219 1/20 0.31
GAA P10253 1/20 0.31
RORC P51449 1/20 0.30

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
SCHEMBL4596524 0.74 KIF11 (0.37) KIF11PKMPKLRMAPTPDE3B
SCHEMBL4896686 0.73 CYP11B1 (0.51) KIF11PDE3BPDE3A
SCHEMBL4596493 0.73 NOTUM (0.47) KIF11MAPTPDE3BPDE3A
SCHEMBL4594863 0.72 KIF11 (0.39) KIF11PDE3BPDE3ARORC
SCHEMBL4649795 0.72 KIF11 (0.46) KIF11MAPTAKT1PTGS2
SCHEMBL4898364 0.72 CYP11B1 (0.52) KIF11PDE3BPDE3A
SCHEMBL4596680 0.72 KIF11 (0.68) KIF11PKMPKLRMAPTPDE3B
SCHEMBL4890586 0.71 KIF11 (0.58) KIF11PKMMAPTPDE3BPDE3A
SCHEMBL3310186 0.71 KIF11 (0.70) KIF11MAPTPDE3BPDE3A
SCHEMBL4596143 0.71 KIF11 (0.66) KIF11MAPTPDE3BPDE3AAKT1

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
EP-1874753-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2008-01-09 EP claimed
WO-2006113432-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2006-10-26 WO claimed