SCHEMBL1827468

SCHEMBL1827468

C=Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.C=Cc1cccc(Br)c1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
LIPG Q9Y5X9 8/20 0.43
LPL P06858 7/20 0.43
ALDH1A1 P00352 2/20 0.39
TP53 P04637 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
MAPT P10636 1/20 0.35
P4HB P07237 1/20 0.35
HSD17B3 P37058 1/20 0.34
IRAK4 Q9NWZ3 1/20 0.33
HSD11B1 P28845 1/20 0.33
MAOA P21397 2/20 0.32
MAOB P27338 2/20 0.32
CISD1 Q9NZ45 2/20 0.32
PIM1 P11309 1/20 0.32
PIM2 Q9P1W9 1/20 0.32

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
SCHEMBL1823266 0.92 LIPG (0.48) LIPGLPLALDH1A1TP53TDP1
SCHEMBL5892478 0.82 LIPG (0.53) LIPGLPLALDH1A1IRAK4
SCHEMBL30435177 0.77
SCHEMBL50668 0.77
SCHEMBL31390229 0.76 LIPG (0.48) LIPGLPLALDH1A1P4HBIRAK4
SCHEMBL8020207 0.76 LIPG (0.48) LIPGLPLALDH1A1P4HBIRAK4
SCHEMBL18479991 0.76 LIPG (0.48) LIPGLPLP4HBIRAK4
SCHEMBL26071363 0.76 LIPG (0.44) LIPGLPLP4HB
SCHEMBL15372954 0.75 LIPG (0.47) LIPGLPLP4HBIRAK4
SCHEMBL8715895 0.75 ALDH1A1 (0.58) ALDH1A1TP53TDP1MAPTHSD17B3

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-2324032-A2 INHIBITORS OF BETA-SECRETASE Vitae Pharmaceuticals, Inc. (US) 2011-05-25 EP disclosed
WO-2010021680-A2 INHIBITORS OF BETA-SECRETASE VITAE PHARMACEUTICALS, INC. (US) 2010-02-25 WO disclosed