SCHEMBL15054565

SCHEMBL15054565

CC(C)OC(=O)c1cc(OC(C)C)cc([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.50
SMN1; SMN2 Q16637 3/20 0.50
ALDH1A1 P00352 3/20 0.50
HTT P42858 2/20 0.50
KDM4E B2RXH2 2/20 0.50
LMNA P02545 1/20 0.50
TP53 P04637 1/20 0.50
HPGD P15428 1/20 0.50
NPSR1 Q6W5P4 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
ALOX5 P09917 5/20 0.47
CA12 O43570 3/20 0.46
CA1 P00915 3/20 0.46
CA2 P00918 3/20 0.46
CA7 P43166 3/20 0.46
CA9 Q16790 3/20 0.46
CA14 Q9ULX7 3/20 0.46
NPC1 O15118 3/20 0.46
MEN1 O00255 1/20 0.46
RAB9A P51151 1/20 0.46

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
SCHEMBL2664523 0.88 GAA (0.55) MAPTSMN1; SMN2ALDH1A1HTTHPGD
SCHEMBL54627 0.88 SMN1; SMN2 (0.60) MAPTSMN1; SMN2ALDH1A1HTTKDM4E
SCHEMBL5708190 0.88 SMN1; SMN2 (0.57) MAPTSMN1; SMN2ALDH1A1HTTKDM4E
Hydrogen Sulfide SCHEMBL29443442 0.86 SMN1; SMN2 (0.59) MAPTSMN1; SMN2ALDH1A1HTTKDM4E
SCHEMBL1792981 0.85 KMT2A (0.51) MAPTSMN1; SMN2ALDH1A1HTTKDM4E
SCHEMBL16952869 0.83 MEN1 (0.46) MAPTSMN1; SMN2ALDH1A1HTTLMNA
SCHEMBL1817014 0.82 CA12 (0.60) MAPTSMN1; SMN2ALDH1A1HTTLMNA
SCHEMBL9739370 0.81 HTT (0.46) MAPTALDH1A1HTTLMNAALOX5
SCHEMBL16958102 0.78 NPC1 (0.42) MAPTSMN1; SMN2ALDH1A1HTTALOX5
SCHEMBL16950559 0.77 MAPT (0.41) MAPTSMN1; SMN2ALDH1A1HTTLMNA

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2013096151-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC (US) 2013-06-27 WO disclosed