SCHEMBL4382045

SCHEMBL4382045

CC(C)(C)C(NC(=O)O)[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)co1

nearest known ligand 0.37

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 10/20 0.37
PPARG P37231 9/20 0.37
S1PR4 O95977 1/20 0.35
S1PR3 Q99500 1/20 0.35
PSMB5 P28074 1/20 0.35
KDM4E B2RXH2 1/20 0.34
ALDH1A1 P00352 1/20 0.34
HTT P42858 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
MMP1 P03956 1/20 0.34
MMP13 P45452 1/20 0.34
CSGALNACT1 Q8TDX6 1/20 0.34
CNR2 P34972 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
AKT1 P31749 1/20 0.34
AKT2 P31751 1/20 0.34
AKT3 Q9Y243 1/20 0.34
ANO1 Q5XXA6 1/20 0.33

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
SCHEMBL4380618 0.83 ALDH1A1 (0.41) EPHX2PPARGALDH1A1AKT1AKT2
SCHEMBL4543975 0.81 NTRK1 (0.34) EPHX2PPARGMMP1MMP13CSGALNACT1
SCHEMBL4376050 0.80 AKT1 (0.44) EPHX2PPARGAKT1AKT2AKT3
SCHEMBL27791925 0.80 PSMB5 (0.39) EPHX2PPARGS1PR4S1PR3PSMB5
SCHEMBL3506811 0.80 EPHX2 (0.39) EPHX2PPARGS1PR4S1PR3PSMB5
SCHEMBL3506814 0.80 EPHX2 (0.39) EPHX2PPARGS1PR4S1PR3PSMB5
SCHEMBL4439796 0.79 HDAC3 (0.38) EPHX2PPARGKDM4EALDH1A1HTT
SCHEMBL4379890 0.79 AKT1 (0.43) EPHX2PPARGAKT1AKT2AKT3
SCHEMBL1529841 0.78 EPHX2 (0.38) EPHX2PPARGS1PR4S1PR3PSMB5
SCHEMBL1529843 0.78 EPHX2 (0.38) EPHX2PPARGS1PR4S1PR3PSMB5

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-2117523-A1 INHIBITORS OF AKT ACTIVITY SmithKline Beecham Corporation (US) 2009-11-18 EP disclosed
WO-2008098104-A1 INHIBITORS OF AKT ACTIVITY SMITHKLINE BEECHAM CORPORATION (US) 2008-08-14 WO disclosed