SCHEMBL28034902

SCHEMBL28034902

[CH2]c1cc(OCC2CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.49
TLR4 O00206 2/20 0.48
TLR2 O60603 2/20 0.48
PARP15 Q460N3 6/20 0.44
PARP10 Q53GL7 6/20 0.44
MAPT P10636 3/20 0.42
LMNA P02545 2/20 0.42
ALDH1A1 P00352 1/20 0.42
PARP2 Q9UGN5 1/20 0.41
SLC6A2 P23975 1/20 0.38
SLC6A4 P31645 1/20 0.38
HTR3A P46098 1/20 0.38
KCNH2 Q12809 1/20 0.38

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
SCHEMBL13836687 0.86 SIGMAR1 (0.52) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL2558176 0.82 PARP10 (0.49) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL29739999 0.82 PARP10 (0.49) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL27038419 0.79 SIGMAR1 (0.49) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL30140325 0.79 SIGMAR1 (0.49) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL2552169 0.79 SIGMAR1 (0.49) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL9112139 0.79 SIGMAR1 (0.49) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL5765504 0.79 SIGMAR1 (0.52) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL17493045 0.79 DTYMK (0.48) SIGMAR1TLR4TLR2PARP15PARP10
SCHEMBL2651222 0.79 SIGMAR1 (0.46) SIGMAR1TLR4TLR2

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
CN-105121405-A Dicarboxylic acid compound DAIICHI SANKYO CO LTD 2015-12-02 CN disclosed