SCHEMBL9445547

SCHEMBL9445547

C=C(C)CN(CC)C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 3/20 0.47
MAPK1 P28482 3/20 0.47
TDP1 Q9NUW8 3/20 0.47
TSHR P16473 2/20 0.47
MAPT P10636 3/20 0.46
ALDH1A1 P00352 2/20 0.42
HPGD P15428 1/20 0.42
ALOX15 P16050 1/20 0.42
HIF1A Q16665 1/20 0.42
TXNRD1 Q16881 1/20 0.42
TXNRD3 Q86VQ6 1/20 0.42
TXNRD2 Q9NNW7 1/20 0.42
HPD P32754 1/20 0.41
GAA P10253 2/20 0.41
LMNA P02545 2/20 0.41
KMT2A Q03164 3/20 0.40
HTT P42858 2/20 0.40
RXFP1 Q9HBX9 1/20 0.39
PTPN5 P54829 1/20 0.37
POLB P06746 1/20 0.37

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
SCHEMBL9717653 0.83 CYP3A4 (0.63) CYP3A4MAPK1TDP1TSHRMAPT
Ethalfluralin SCHEMBL4899703 0.80 CYP3A4 (0.64) CYP3A4MAPK1TDP1TSHRMAPT
Ethalfluralin SCHEMBL55014 0.80 CYP3A4 (0.64) CYP3A4MAPK1TDP1TSHRMAPT
SCHEMBL9451050 0.75 TDP1 (0.76) CYP3A4MAPK1TDP1TSHRMAPT
SCHEMBL135804 0.75 TDP1 (0.76) CYP3A4MAPK1TDP1TSHRMAPT
SCHEMBL11513263 0.73 TDP1 (0.51) CYP3A4MAPK1TDP1TSHRMAPT
SCHEMBL8857960 0.71 CYP3A4 (0.63) CYP3A4MAPK1TDP1TSHRMAPT
SCHEMBL3058346 0.70 MEN1 (0.46) CYP3A4MAPK1TDP1TSHRMAPT
SCHEMBL6545318 0.69 MEN1 (0.49) CYP3A4MAPK1TDP1TSHRMAPT
SCHEMBL11203878 0.69 CYP3A4 (0.78) CYP3A4MAPK1TDP1TSHRMAPT

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
EP-0515679-A4 PRECIPITATED FLOWABLE CONCENTRATE FORMULATIONS, THEIR PREPARATION AND THEIR AGRICULTURAL USES 1993-06-09 EP disclosed
EP-0515679-A1 PRECIPITATED FLOWABLE CONCENTRATE FORMULATIONS, THEIR PREPARATION AND THEIR AGRICULTURAL USES DOWELANCO (US) 1992-12-02 EP disclosed