SCHEMBL7061952

SCHEMBL7061952

CCOC(=O)C(C(C)=O)C(C)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.55
L3MBTL1 Q9Y468 1/20 0.46
GAA P10253 3/20 0.46
RAB9A P51151 1/20 0.45
CYP1A2 P05177 2/20 0.44
TSHR P16473 1/20 0.44
SMN1; SMN2 Q16637 3/20 0.42
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
MAPT P10636 2/20 0.41
MAPK1 P28482 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
KDM4E B2RXH2 1/20 0.40
POLB P06746 1/20 0.39
LMNA P02545 1/20 0.39
SLC5A1 P13866 1/20 0.39
SLC5A2 P31639 1/20 0.39
CES2 O00748 1/20 0.39
ACHE P22303 1/20 0.39
CES1 P23141 1/20 0.39

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
SCHEMBL15515514 0.93 ALDH1A1 (0.58) ALDH1A1L3MBTL1GAARAB9ACYP1A2
SCHEMBL7057113 0.86 ALDH1A1 (0.65) ALDH1A1GAARAB9ACYP1A2TSHR
SCHEMBL7062308 0.86 ALDH1A1 (0.48) ALDH1A1RAB9ACYP1A2TSHRMEN1
SCHEMBL7058760 0.85 ALDH1A1 (0.52) ALDH1A1GAARAB9ACYP1A2TSHR
SCHEMBL11255136 0.84 ALDH1A1 (0.51) ALDH1A1L3MBTL1GAARAB9ACYP1A2
SCHEMBL7059134 0.83 ALDH1A1 (0.42) ALDH1A1L3MBTL1GAASMN1; SMN2MEN1
SCHEMBL7061410 0.83 ALDH1A1 (0.42) ALDH1A1L3MBTL1SMN1; SMN2MEN1KMT2A
SCHEMBL11259377 0.82 ALDH1A1 (0.49) ALDH1A1L3MBTL1GAARAB9ACYP1A2
SCHEMBL7058715 0.80 TP53 (0.43) ALDH1A1L3MBTL1GAATSHRSMN1; SMN2
SCHEMBL10091749 0.80 ALDH1A1 (0.77) ALDH1A1L3MBTL1GAARAB9ACYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0937703-B1 METHOD FOR PURIFYING PYRUVIC ACID COMPOUNDS SUMITOMO CHEMICAL CO (JP) 2003-05-21 EP disclosed
US-6348617-B1 REACTING PYRUVIC ACID COMPOUND IN WATER WITH AMMONIUM OR ALKALI METAL BISULFITE TO GIVE AQUEOUS SOLUTION OF BISULFITE ADDUCT, ISOLATING BY PHASE SEPARATION, OPTIONALLY USING HYDROPHOBIC SOLVENT, CONTACTING WITH ACID TO DECOMPOSE ADDUCT SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2002-02-19 US disclosed
EP-0937703-A1 METHOD FOR PURIFYING PYRUVIC ACID COMPOUNDS SUMITOMO CHEMICAL COMPANY LIMITED (JP) 1999-08-25 EP disclosed