SCHEMBL7058044

SCHEMBL7058044

O=C(CCc1ccc(Br)cc1[N+](=O)[O-])C(=O)OCc1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.40
RAB9A P51151 4/20 0.40
MEN1 O00255 4/20 0.40
ALDH1A1 P00352 4/20 0.40
NPC1 O15118 3/20 0.40
MAPT P10636 2/20 0.40
LMNA P02545 2/20 0.40
MITF O75030 1/20 0.40
MAPK1 P28482 1/20 0.40
HTT P42858 1/20 0.40
CCR6 P51684 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
GAA P10253 1/20 0.38
CTSD P07339 1/20 0.38
ITGA4 P13612 1/20 0.38
ITGB7 P26010 1/20 0.38
RECQL P46063 1/20 0.37
PIN1 Q13526 1/20 0.37
TDP1 Q9NUW8 1/20 0.37

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
SCHEMBL7058769 0.88 CTSD (0.37) KMT2ARAB9AMEN1ALDH1A1NPC1
SCHEMBL7058767 0.88 CTSD (0.37) KMT2ARAB9AMEN1ALDH1A1NPC1
SCHEMBL7060448 0.86 NPC1 (0.49) KMT2ARAB9AMEN1ALDH1A1NPC1
SCHEMBL7060051 0.85 ALDH1A1 (0.46) KMT2ARAB9AMEN1ALDH1A1NPC1
SCHEMBL7061699 0.83 ALDH1A1 (0.44) KMT2ARAB9AMEN1ALDH1A1NPC1
SCHEMBL7058654 0.80 ABCB1 (0.43) RAB9AALDH1A1NPC1MAPTMAPK1
SCHEMBL7057119 0.79 ALDH1A1 (0.39) KMT2ARAB9AMEN1ALDH1A1NPC1
SCHEMBL22897914 0.78 TSHR (0.43) KMT2ARAB9AMEN1ALDH1A1NPC1
SCHEMBL27289329 0.78 FBP1 (0.51) RAB9AALDH1A1MAPTMAPK1NPSR1
SCHEMBL7062295 0.77 FFAR4 (0.47) KMT2AALDH1A1LMNAMAPK1HTT

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