SCHEMBL8580645

SCHEMBL8580645

CCCCCCCCCC(OC(CCCCCCCCC)(c1ccccc1)[N+](=O)[O-])(c1ccccc1)[N+](=O)[O-]

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 1/20 0.43
CES2 O00748 2/20 0.36
CES1 P23141 2/20 0.36
GAA P10253 1/20 0.35
SCN5A Q14524 3/20 0.35
SCN9A Q15858 3/20 0.35
EBP Q15125 1/20 0.34
SIGMAR1 Q99720 1/20 0.34
ALDH1A1 P00352 1/20 0.34
EPHX2 P34913 1/20 0.33
ESR2 Q92731 1/20 0.33
TSHR P16473 1/20 0.33
PKM P14618 1/20 0.33

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
SCHEMBL896258 1.00 HSP90AA1 (0.43) HSP90AA1CES2CES1GAASCN5A
SCHEMBL3191399 1.00 HSP90AA1 (0.43) HSP90AA1CES2CES1GAASCN5A
SCHEMBL8579302 1.00 HSP90AA1 (0.43) HSP90AA1CES2CES1GAASCN5A
SCHEMBL7165223 0.98 HSP90AA1 (0.41) HSP90AA1CES2CES1GAASCN5A
SCHEMBL620124 0.94 HSP90AA1 (0.37) HSP90AA1CES2CES1SIGMAR1ESR2
SCHEMBL10980604 0.80 HSP90AA1 (0.45) HSP90AA1CES2CES1GAASCN5A
SCHEMBL3663774 0.75 HSP90AA1 (0.45) HSP90AA1CES2CES1GAASCN5A
SCHEMBL3847845 0.75 HSP90AA1 (0.45) HSP90AA1CES2CES1GAASCN5A
SCHEMBL3660417 0.75 HSP90AA1 (0.45) HSP90AA1CES2CES1GAASCN5A
SCHEMBL11225018 0.75 HSP90AA1 (0.45) HSP90AA1CES2CES1GAASCN5A

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
WO-1998010852-A1 SUPPORTED LIQUID MEMBRANE SEPARATION COMMODORE SEPARATION TECHNOLOGIES, INC. (US) 1998-03-19 WO claimed