SCHEMBL7687404

SCHEMBL7687404

O=c1n(-c2ccc(OCC(F)(F)C(F)F)cc2)ccn1-c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CFTR P13569 1/20 0.47
ENPP2 Q13822 2/20 0.42
PKM P14618 2/20 0.40
HTT P42858 2/20 0.39
ALDH1A1 P00352 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.38
GAA P10253 1/20 0.37
KMT2A Q03164 1/20 0.37
KCNH2 Q12809 2/20 0.36
DRD2 P14416 1/20 0.36
DRD4 P21917 1/20 0.36
DRD3 P35462 1/20 0.36
PTGS2 P35354 1/20 0.36
LMNA P02545 1/20 0.36
MAOB P27338 1/20 0.36
AOC3 Q16853 1/20 0.36
HTR1A P08908 1/20 0.36
IDO1 P14902 1/20 0.35

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
SCHEMBL3885683 0.86 CFTR (0.54) CFTRHTTALDH1A1SMN1; SMN2GAA
SCHEMBL7678317 0.85 KMT2A (0.43) CFTRENPP2PKMHTTALDH1A1
SCHEMBL7676293 0.83 CETP (0.38) ENPP2PKMHTTSMN1; SMN2KMT2A
SCHEMBL7687627 0.83 HTT (0.39) HTTALDH1A1SMN1; SMN2KMT2AMAOB
SCHEMBL1258016 0.78 MAPT (0.43) ENPP2PKMHTTALDH1A1SMN1; SMN2
SCHEMBL7678488 0.78 HTT (0.41) HTTALDH1A1SMN1; SMN2KMT2A
SCHEMBL8097559 0.74 ACACB (0.41) CFTRHTTALDH1A1SMN1; SMN2KMT2A
SCHEMBL8873939 0.74 ACACB (0.41) CFTRHTTALDH1A1SMN1; SMN2KMT2A
SCHEMBL8872841 0.74 ACACB (0.40) HTTALDH1A1SMN1; SMN2KMT2A
SCHEMBL8873931 0.74 HTT (0.39) HTTALDH1A1SMN1; SMN2KMT2ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6362206-B1 FUNGICIDES TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2002-03-26 US disclosed
US-6034248-A FUNGICIDES TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2000-03-07 US disclosed