SCHEMBL11206355

SCHEMBL11206355

O=[N+]([O-])c1[c]ccc([N+](=O)[O-])c1-c1ccc(Cl)c(Cl)c1Cl

nearest known ligand 0.50

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.50
VCAM1 P19320 7/20 0.34
MAPK1 P28482 2/20 0.34
TSHR P16473 1/20 0.34
BCHE P06276 1/20 0.34
ACHE P22303 1/20 0.34
CES1 P23141 1/20 0.34
S100A4 P26447 2/20 0.33
AHR P35869 2/20 0.33
LCK P06239 1/20 0.32
MAPT P10636 1/20 0.32
RAB9A P51151 1/20 0.32
HSD17B10 Q99714 1/20 0.32
ALDH1A1 P00352 1/20 0.31
PTPRC P08575 1/20 0.31
SIRT2 Q8IXJ6 1/20 0.31

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
SCHEMBL1569222 0.76 TDP1 (0.45) TDP1MAPK1TSHRBCHEACHE
SCHEMBL5747020 0.75 TDP1 (0.50) TDP1VCAM1MAPK1TSHRHSD17B10
SCHEMBL11502537 0.71 ALDH1A1 (0.46) TDP1MAPK1S100A4MAPTHSD17B10
SCHEMBL8310372 0.71 ALDH1A1 (0.42) TDP1VCAM1MAPK1TSHRS100A4
SCHEMBL16619607 0.70 ALDH1A1 (0.51) TDP1MAPK1S100A4MAPTRAB9A
SCHEMBL278488 0.68 TDP1 (1.00) TDP1VCAM1MAPK1TSHRHSD17B10
SCHEMBL18478 0.68 TSHR (0.42) TDP1MAPK1TSHRBCHEACHE
SCHEMBL5747018 0.68 TDP1 (0.50) TDP1VCAM1MAPK1TSHRBCHE
SCHEMBL9369721 0.67 FASN (0.39) TDP1VCAM1MAPK1TSHRMAPT
SCHEMBL11811233 0.66 TDP1 (0.71) TDP1VCAM1MAPK1TSHRBCHE

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
EP-0093376-A2 1-Sulfo-2-azetidinone derivatives, their production and use Takeda Chemical Industries, Ltd. (JP) 1983-11-09 EP disclosed