SCHEMBL9870968

SCHEMBL9870968

O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(C(F)(F)F)C(F)(F)F

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 2/20 0.52
PDK2 Q15119 2/20 0.52
PDK3 Q15120 2/20 0.52
PDK4 Q16654 2/20 0.52
ABCC9 O60706 1/20 0.51
ABCC8 Q09428 1/20 0.51
KCNJ11 Q14654 1/20 0.51
KCNJ8 Q15842 1/20 0.51
MEN1 O00255 4/20 0.47
KMT2A Q03164 4/20 0.47
ALDH1A1 P00352 4/20 0.46
HTT P42858 3/20 0.46
GAA P10253 2/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
THRB P10828 1/20 0.46
MAPT P10636 5/20 0.46
MAPK1 P28482 3/20 0.46
SMN1; SMN2 Q16637 2/20 0.45
TP53 P04637 1/20 0.45
HPGD P15428 1/20 0.45

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
SCHEMBL10420626 0.92 PDK1 (0.48) PDK1PDK2PDK3PDK4ABCC9
SCHEMBL10420241 0.84 MAPT (0.57) PDK1PDK2PDK3PDK4MEN1
SCHEMBL9870149 0.84 GAA (0.54) PDK1PDK2PDK3PDK4MEN1
SCHEMBL10420192 0.84 PDK1 (0.61) PDK1PDK2PDK3PDK4MEN1
SCHEMBL9869867 0.84 ALDH1A1 (0.55) PDK1PDK2PDK3PDK4MEN1
SCHEMBL9869441 0.84 PDK1 (0.51) PDK1PDK2PDK3PDK4ABCC9
SCHEMBL10420550 0.82 PDK1 (0.76) PDK1PDK2PDK3PDK4MEN1
SCHEMBL10421645 0.81 RECQL (0.52) PDK1PDK2PDK3PDK4ABCC9
SCHEMBL10421643 0.80 PDK1 (0.45) PDK1PDK2PDK3PDK4ABCC9
SCHEMBL10579820 0.80 CXCR1 (0.57) MEN1KMT2AALDH1A1HTTMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4962284-A HERBICIDES, FUNGICIDES ELI LILLY AND COMPANY (US) 1990-10-09 US claimed
US-4826841-A INSECTICIDES, MITICIDES ELI LILLY AND COMPANY (US) 1989-05-02 US claimed
US-4992471-A Fluorinated carboxanilide LILLY INDUSTRIES LIMITED (GB) 1991-02-12 US disclosed
US-4962284-A HERBICIDES, FUNGICIDES ELI LILLY AND COMPANY (US) 1990-10-09 US disclosed
US-4826841-A INSECTICIDES, MITICIDES ELI LILLY AND COMPANY (US) 1989-05-02 US disclosed
EP-0238351-A2 Molluscicides LILLY INDUSTRIES LIMITED (GB) 1987-09-23 EP disclosed
EP-0197756-A2 Alkanoyl anilides ELI LILLY AND COMPANY (US) 1986-10-15 EP disclosed