SCHEMBL4958358

SCHEMBL4958358

CC(C)(C)[N+]([O-])=Cc1ccncc1

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.48
ALDH1A1 P00352 5/20 0.48
HTT P42858 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
NPC1 O15118 4/20 0.46
RAB9A P51151 4/20 0.46
HSD17B10 Q99714 2/20 0.46
HPGD P15428 2/20 0.46
TDP1 Q9NUW8 1/20 0.40
TSHR P16473 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.34
KMT2A Q03164 2/20 0.34
CYP1A2 P05177 2/20 0.34
MEN1 O00255 1/20 0.34
ALOX15 P16050 1/20 0.34
CASP1 P29466 1/20 0.34
HBB P68871 1/20 0.34
KDM4E B2RXH2 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34

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
SCHEMBL244830 0.78 TDP1 (0.59) MAPTALDH1A1HSD17B10TDP1TSHR
SCHEMBL267779 0.78 TDP1 (0.59) MAPTALDH1A1HSD17B10TDP1TSHR
SCHEMBL6260317 0.78 TDP1 (0.59) MAPTALDH1A1HSD17B10TDP1TSHR
SCHEMBL6930553 0.77 NPC1 (0.51) MAPTALDH1A1NPSR1NPC1RAB9A
SCHEMBL15216491 0.77 FBP1 (0.44) ALDH1A1NPC1RAB9AHSD17B10TDP1
SCHEMBL7922827 0.76 FBP1 (0.49) ALDH1A1NPC1RAB9AHSD17B10TDP1
SCHEMBL15216490 0.76 FBP1 (0.49) ALDH1A1NPC1RAB9AHSD17B10TDP1
SCHEMBL4712004 0.75 TDP1 (0.43) MAPTALDH1A1HSD17B10HPGDTDP1
SCHEMBL729012 0.75 TDP1 (0.40) ALDH1A1HSD17B10TDP1TSHRKMT2A
SCHEMBL15216500 0.75 ALDH1A1 (0.48) MAPTALDH1A1NPC1HSD17B10TDP1

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-1927012-A1 METHOD FOR DETERMINING THE ENDOGENOUS ANTIOXIDATIVE POTENTIAL OF BEVERAGES BY MEANS OF ESR SPECTROSCOPY Technische Universität Berlin (DE) 2008-06-04 EP disclosed
WO-2007028635-A1 METHOD FOR DETERMINING THE ENDOGENOUS ANTIOXIDATIVE POTENTIAL OF BEVERAGES BY MEANS OF ESR SPECTROSCOPY Technische Universität Berlin (DE) 2007-03-15 WO disclosed
US-6531320-B1 Method of monitoring redox of blood plasma using ESR and method of estimating progress of dialysis JEOL RESONANCE INC. (JP) 2003-03-11 US disclosed