SCHEMBL3712418

SCHEMBL3712418

O=[N+]([O-])c1ccc(SCCO)c(F)c1

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CA2 P00918 5/20 0.56
ALDH1A1 P00352 5/20 0.50
MAPT P10636 4/20 0.50
HIF1A Q16665 1/20 0.45
TXNRD1 Q16881 1/20 0.44
TXNRD3 Q86VQ6 1/20 0.44
TXNRD2 Q9NNW7 1/20 0.44
TSHR P16473 1/20 0.41
LMNA P02545 1/20 0.40
HTT P42858 1/20 0.40
GAA P10253 2/20 0.40
PDE7A Q13946 2/20 0.40
THRB P10828 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
RAB9A P51151 1/20 0.39

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
SCHEMBL14976729 0.87 ALDH1A1 (0.49) CA2ALDH1A1MAPTHIF1ATXNRD1
SCHEMBL832001 0.83 ALDH1A1 (0.71) CA2ALDH1A1MAPTTXNRD1TXNRD3
SCHEMBL499483 0.81 GAA (0.56) CA2ALDH1A1MAPTTXNRD1TXNRD3
SCHEMBL2431471 0.81 ALDH1A1 (0.47) ALDH1A1MAPTHIF1ATXNRD1TXNRD3
SCHEMBL3712809 0.81 PDE7A (0.54) CA2ALDH1A1MAPTTXNRD1TXNRD3
SCHEMBL14977083 0.81 ALDH1A1 (0.44) CA2ALDH1A1MAPTHIF1ATXNRD1
SCHEMBL10950433 0.79 GAA (0.53) CA2ALDH1A1MAPTTXNRD1TXNRD3
SCHEMBL11097307 0.79 GAA (0.53) CA2ALDH1A1MAPTTSHRLMNA
SCHEMBL23703146 0.79 ALDH1A1 (0.42) CA2ALDH1A1MAPTHIF1ATXNRD1
SCHEMBL9659388 0.79 ALDH1A1 (0.55) CA2ALDH1A1MAPTTSHRLMNA

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-2010094415-A1 FLUORINE CONTAINING REACTIVE DYES DYSTAR COLOURS DEUTSCHLAND GMBH (DE) 2010-08-26 WO disclosed