SCHEMBL4596524

SCHEMBL4596524

O=C1CCc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ccc2N1.O=C1CCc2cc(-c3ccc(C(F)(F)F)c(F)c3)cc(F)c2N1.O=C1CCc2cc(-c3ccc(C(F)(F)F)c([N+](=O)[O-])c3)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 0.37

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 5/20 0.37
CYP11B1 P15538 1/20 0.34
CYP11B2 P19099 1/20 0.34
PKM P14618 4/20 0.33
MAPT P10636 1/20 0.31
BCL6 P41182 1/20 0.30
BCOR Q6W2J9 1/20 0.30
PDE3B Q13370 1/20 0.30
PDE3A Q14432 1/20 0.30
PKLR P30613 2/20 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
SCHEMBL4595080 0.86 KIF11 (0.40) KIF11CYP11B1CYP11B2PKMPKLR
SCHEMBL4595991 0.74 CYP11B1 (0.56) KIF11CYP11B1CYP11B2
SCHEMBL4596019 0.74 KIF11 (0.44) KIF11PKMMAPTPDE3BPDE3A
SCHEMBL4596372 0.73 KIF11 (0.62) KIF11CYP11B1CYP11B2PKMMAPT
SCHEMBL4896686 0.71 CYP11B1 (0.51) KIF11CYP11B1CYP11B2PDE3BPDE3A
SCHEMBL4898364 0.70 CYP11B1 (0.52) KIF11CYP11B1CYP11B2PDE3BPDE3A
SCHEMBL4595128 0.70 KIF11 (0.50) KIF11CYP11B1CYP11B2
SCHEMBL4596680 0.70 KIF11 (0.68) KIF11CYP11B1CYP11B2PKMMAPT
SCHEMBL4890959 0.70 KIF11 (0.68) KIF11CYP11B1CYP11B2PKMMAPT
SCHEMBL3310186 0.69 KIF11 (0.70) KIF11CYP11B1CYP11B2MAPTPDE3B

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