SCHEMBL1361650

SCHEMBL1361650

O=[N+]([O-])c1cc(Br)c2ncc(Br)cc2c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NQO2 P16083 1/20 0.49
ALDH1A1 P00352 4/20 0.46
CYP3A4 P08684 1/20 0.46
MAPT P10636 5/20 0.39
TDP1 Q9NUW8 3/20 0.39
HTT P42858 2/20 0.39
NPC1 O15118 2/20 0.39
RAB9A P51151 2/20 0.39
KDM4E B2RXH2 1/20 0.39
PKM P14618 1/20 0.39
NFKB1 P19838 1/20 0.39
CASP6 P55212 1/20 0.39
NFKB2 Q00653 1/20 0.39
RELA Q04206 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
GLA P06280 1/20 0.38
KMT2A Q03164 2/20 0.37
MEN1 O00255 1/20 0.37
HSP90AA1 P07900 1/20 0.37
TSHR P16473 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
SCHEMBL1928088 0.84 KMT2A (0.43) NQO2ALDH1A1CYP3A4MAPTTDP1
SCHEMBL6631046 0.84 MAPT (0.57) NQO2ALDH1A1CYP3A4MAPTTDP1
SCHEMBL19783368 0.78 ALDH1A1 (0.44) NQO2ALDH1A1CYP3A4MAPTHTT
SCHEMBL18229829 0.77 HSP90AA1 (0.41) ALDH1A1CYP3A4MAPTHTTPKM
SCHEMBL15007822 0.75 MAPT (0.68) NQO2ALDH1A1MAPTTDP1HTT
SCHEMBL4816985 0.73 ALDH1A1 (0.54) ALDH1A1CYP3A4MAPTTDP1HTT
SCHEMBL6628248 0.73 MAPT (0.50) ALDH1A1MAPTNPC1RAB9ASMN1; SMN2
SCHEMBL2198619 0.72 GPR35 (0.44) ALDH1A1CYP3A4MAPTTDP1HTT
SCHEMBL9147927 0.72 ERN1 (0.48) NQO2ALDH1A1MAPTTDP1HTT
SCHEMBL15910493 0.71 MAPT (0.51) NQO2ALDH1A1CYP3A4MAPTTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8067592-B2 N-alkyny-2-(substituted aryloxy) alkylthioamine derivatives as fungicides SYNGENTA LIMITED (GB) 2011-11-29 US disclosed
US-7956188-B2 N-substituted-2-alkylthio-2-(substituted aryloxy and heteroaryloxy)alkylamides and their sulphinyl and sulphonyl derivatives such as 2-(3,5-dichlorophenoxy)-2-methylthio-N-2-methylprop-2-yl acetamide; fungal infections of plants SYNGENTA CROP PROTECTION, INC. (US) 2011-06-07 US disclosed
EP-1638928-B1 N-ALKYNYL-2-(SUBSTITUTED ARYLOXY)ALKYLTHIOAMIDE DERIVATIVES AS FUNGICIDES SYNGENTA LTD (GB) 2010-09-29 EP disclosed
US-20080171767-A1 N-substituted-2-alkylthio-2-(substituted aryloxy and heteroaryloxy)alkylamides and their sulphinyl and sulphonyl derivatives such as 2-(3,5-dichlorophenoxy)-2-methylthio-N-2-methylprop-2-yl acetamide; fungal infections of plants SYNGENTA CROP PROTECTION, INC. (US) 2008-07-17 US disclosed
US-7371764-B2 Quinolin-isoquinolin-and quinazolin-oxyalkylamides and their use as fungicides SYNGENTA LIMITED (GB) 2008-05-13 US disclosed
EP-1567010-B1 QUINOLIN-, ISOQUINOLIN-, AND QUINAZOLIN-OXYALKYLAMIDES AND THEIR USE AS FUNGICIDES SYNGENTA LTD (GB) 2007-10-24 EP disclosed
EP-1817309-A1 ACETAMIDE COMPOUNDS AS FUNGICIDES Syngeta Participations AG (CH) 2007-08-15 EP disclosed
US-20070072884-A1 QUINOLIN-ISOQUINOLIN-AND QUINAZOLIN-OXYALKYLAMIDES AND THEIR USE AS FUNGICIDES SYNGENTA LIMITED (GB) 2007-03-29 US disclosed
US-20070042996-A1 N-alkynyl-2-(substituted aryloxy) alkylthioamine derivatives as fungicides SYNGENTA LIMITED (GB) 2007-02-22 US disclosed
US-7122672-B2 Quinolin-, isoquinolin-, and quinazolin-oxyalkylamides and their use as fungicides SYNGENTA LIMITED (GB) 2006-10-17 US disclosed
WO-2006058700-A1 ACETAMIDE COMPOUNDS AS FUNGICIDES SYNGENTA PARTICIPATIONS AG (CH) 2006-06-08 WO disclosed
EP-1638928-A1 N-ALKYNYL-2-(SUBSTITUTED ARYLOXY)ALKYLTHIOAMIDE DERIVATIVES AS FUNGICIDES Syngenta Limited (GB) 2006-03-29 EP disclosed
US-20060019973-A1 Quinolin-,isoquinolin-,and quinazolin-oxyalkylamides and their use as fungicides SYNGENTA LIMITED (GB) 2006-01-26 US disclosed
EP-1567010-A1 QUINOLIN-, ISOQUINOLIN-, AND QUINAZOLIN-OXYALKYLAMIDES AND THEIR USE AS FUNGICIDES Syngenta Limited (GB) 2005-08-31 EP disclosed
WO-2004108663-A1 N-ALKYNYL-2- (SUBSTITUTED ARYLOXY) ALKYLTHIOAMIDE DERIVATIVES AS FUNGICIDES SYNGENTA LIMITED (GB) 2004-12-16 WO disclosed
WO-2004047538-A1 QUINOLIN-, ISOQUINOLIN-, AND QUINAZOLIN-OXYALKYLAMIDES AND THEIR USE AS FUNGICIDES SYNGENTA LIMITED (GB) 2004-06-10 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080171767-A1 N-substituted-2-alkylthio-2-(substituted aryloxy and heteroaryloxy)alkylamides and their sulphinyl and sulphonyl derivatives such as 2-(3,5-dichlorophenoxy)-2-methylthio-N-2-methylprop-2-yl acetamide; fungal infections of plants NAT1, DPM1, AADAC NQO2 246/4885ALDH1A1 895/4885CYP3A4 409/4885
US-20070072884-A1 QUINOLIN-ISOQUINOLIN-AND QUINAZOLIN-OXYALKYLAMIDES AND THEIR USE AS FUNGICIDES CBR3, CBR1, POR NQO2 30/4885ALDH1A1 2830/4885CYP3A4 32/4885
US-20060019973-A1 Quinolin-,isoquinolin-,and quinazolin-oxyalkylamides and their use as fungicides CYP4X1, CYP51A1, CYP1A2 NQO2 9/4885ALDH1A1 896/4885CYP3A4 17/4885
US-20070042996-A1 N-alkynyl-2-(substituted aryloxy) alkylthioamine derivatives as fungicides NAT1, AKR7A2, KCNA2 NQO2 719/4885ALDH1A1 543/4885CYP3A4 90/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.