SCHEMBL27686258

SCHEMBL27686258

CCCC(C[CH]CC[N+](=O)[O-])[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.38
TSHR P16473 1/20 0.30

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
SCHEMBL1170239 0.73 ALDH1A1 (0.42) ALDH1A1TSHR
SCHEMBL7323835 0.73 CPA1 (0.40) ALDH1A1
SCHEMBL11873805 0.69 ALDH1A1 (0.39) ALDH1A1TSHR
SCHEMBL1118146 0.69
SCHEMBL28141644 0.69 ALDH1A1 (0.33) ALDH1A1
SCHEMBL1117723 0.68 ALDH1A1 (0.64) ALDH1A1
SCHEMBL11853128 0.67 ALDH1A1 (0.56) ALDH1A1TSHR
SCHEMBL1151111 0.66 ALDH1A1 (0.42) ALDH1A1TSHR
SCHEMBL2801476 0.66
SCHEMBL27709392 0.66

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101060780-B Isomeric mixtures of dinitro-octylphenyl esters and synergistic fungicidal mixtures therefrom DOW AGROSCIENCES LLC 2011-04-20 CN claimed
CN-101060780-A Isomeric mixtures of dinitro-octylphenyl esters and synergistic fungicidal mixtures therefrom DOW AGROSCIENCES LLC (US) 2007-10-24 CN claimed
CN-101060780-B Isomeric mixtures of dinitro-octylphenyl esters and synergistic fungicidal mixtures therefrom DOW AGROSCIENCES LLC 2011-04-20 CN disclosed
CN-101060780-A Isomeric mixtures of dinitro-octylphenyl esters and synergistic fungicidal mixtures therefrom DOW AGROSCIENCES LLC (US) 2007-10-24 CN disclosed