SCHEMBL1858016

SCHEMBL1858016

CC=CC(=O)Oc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1CCCCCCCC

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
THRA P10827 3/20 0.38
THRB P10828 3/20 0.38
PLA2G4B P0C869 1/20 0.36
ALDH1A1 P00352 1/20 0.36
RAB9A P51151 1/20 0.35
ESR1 P03372 1/20 0.35
KMT2A Q03164 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
KDM4E B2RXH2 1/20 0.35
MGLL Q99685 1/20 0.34
ALPL P05186 1/20 0.34
ALPI P09923 1/20 0.34
GSR P00390 1/20 0.33
TXNRD1 Q16881 1/20 0.33
LMNA P02545 1/20 0.33
POLB P06746 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
SCHEMBL27303606 1.00 THRA (0.38) THRATHRBPLA2G4BALDH1A1RAB9A
SCHEMBL10596682 0.83 ALDH1A1 (0.37) THRATHRBPLA2G4BALDH1A1RAB9A
SCHEMBL7184569 0.83 ALDH1A1 (0.37) THRATHRBPLA2G4BALDH1A1RAB9A
SCHEMBL28620037 0.82 ALDH1A1 (0.39) THRATHRBALDH1A1ESR1MGLL
SCHEMBL54671 0.81 THRA (0.34) THRATHRBPLA2G4BALDH1A1RAB9A
SCHEMBL54670 0.81 THRA (0.34) THRATHRBPLA2G4BALDH1A1RAB9A
SCHEMBL7184575 0.77 THRA (0.42) THRATHRB
SCHEMBL10922267 0.75 THRB (0.49) THRATHRB
SCHEMBL10922268 0.75 THRB (0.49) THRATHRB
SCHEMBL28187749 0.74 TXNRD1 (0.33) THRATHRBPLA2G4BESR1KMT2A

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8557866-B2 Isomeric mixtures of dinitro-octylphenyl esters and synergistic fungicidal mixtures therefrom DOW AGROSCIENCES, LLC. (US) 2013-10-15 US disclosed
EP-1830641-B1 ISOMERIC MIXTURES OF DINITRO-OCTYLPHENYL ESTERS AND SYNERGISTIC FUNGICIDAL MIXTURES THEREFROM DOW AGROSCIENCES LLC (US) 2011-05-25 EP disclosed
US-20080255233-A1 Isomeric mixtures of dinitro-octylphenyl esters and synergistic fungicidal mixtures therefrom DOW AGROSCIENCES LLC (US) 2008-10-16 US disclosed
EP-1830641-A1 ISOMERIC MIXTURES OF DINITRO-OCTYLPHENYL ESTERS AND SYNERGISTIC FUNGICIDAL MIXTURES THEREFROM Dow AgroSciences LLC (US) 2007-09-12 EP disclosed
WO-2006044460-A1 ISOMERIC MIXTURES OF DINITRO-OCTYLPHENYL ESTERS AND SYNERGISTIC FUNGICIDAL MIXTURES THEREFROM DOW AGROSCIENCES LLC (US) 2006-04-27 WO disclosed
WO-2005022999-A2 PESTICIDAL COMPOSITIONS CONTAINING DINOCAP AGRICHEM LTD. (IL) 2005-03-17 WO disclosed