SCHEMBL7061776

SCHEMBL7061776

CCOC(=O)C(CCc1ccc2ccccc2c1[N+](=O)[O-])=NO

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.44
NCEH1 Q6PIU2 1/20 0.41
ALDH1A1 P00352 3/20 0.40
HPGD P15428 3/20 0.40
HSP90AA1 P07900 2/20 0.40
MAPT P10636 2/20 0.40
LMNA P02545 2/20 0.40
MAPK1 P28482 2/20 0.40
MITF O75030 1/20 0.40
PKM P14618 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
TLR9 Q9NR96 1/20 0.40
CDYL Q9Y232 1/20 0.37
CYP4F2 P78329 1/20 0.36
CYP4A11 Q02928 1/20 0.36
CYP3A4 P08684 1/20 0.36
CRHBP P24387 1/20 0.35
CRHR2 Q13324 1/20 0.35
KDM4E B2RXH2 3/20 0.35
L3MBTL1 Q9Y468 2/20 0.35

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
SCHEMBL7060240 0.89 NCEH1 (0.46) TSHRNCEH1ALDH1A1HPGDHSP90AA1
SCHEMBL7062430 0.88 TSHR (0.49) TSHRNCEH1ALDH1A1HPGDHSP90AA1
SCHEMBL7056483 0.87 MAPT (0.38) TSHRNCEH1ALDH1A1HPGDMAPT
SCHEMBL7059828 0.86 NCEH1 (0.41) TSHRNCEH1HSP90AA1MAPTLMNA
SCHEMBL7061003 0.83 MAPT (0.40) TSHRNCEH1ALDH1A1HPGDHSP90AA1
SCHEMBL7057910 0.82 PRNP (0.41) NCEH1ALDH1A1HPGDMAPTMAPK1
SCHEMBL7058549 0.82 KMT2A (0.41) NCEH1ALDH1A1HPGDMAPTLMNA
SCHEMBL7057912 0.82 PRNP (0.41) NCEH1ALDH1A1HPGDMAPTMAPK1
SCHEMBL7058553 0.82 KMT2A (0.41) NCEH1ALDH1A1HPGDMAPTLMNA
SCHEMBL7061767 0.81 CDYL (0.51) ALDH1A1HPGDCDYLCYP4F2CYP4A11

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