SCHEMBL874774

SCHEMBL874774

C/C=C/C(=O)Oc1c(CCCCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.44
ALDH1A1 P00352 2/20 0.44
ALOX5 P09917 2/20 0.37
ESR1 P03372 1/20 0.37
MGLL Q99685 1/20 0.37
THRA P10827 2/20 0.36
THRB P10828 2/20 0.36
CYP19A1 P11511 2/20 0.34
MEN1 O00255 1/20 0.34
LMNA P02545 1/20 0.34
POLB P06746 1/20 0.34
KMT2A Q03164 1/20 0.34

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
SCHEMBL906419 1.00 TDP1 (0.44) TDP1ALDH1A1ALOX5ESR1MGLL
SCHEMBL7198081 0.88 TDP1 (0.39) TDP1ALDH1A1MEN1LMNAPOLB
SCHEMBL7198085 0.88 TDP1 (0.39) TDP1ALDH1A1MEN1LMNAPOLB
SCHEMBL13186231 0.87 TDP1 (0.44) TDP1ALDH1A1MEN1LMNAPOLB
SCHEMBL906661 0.84 THRB (0.44) ALDH1A1ESR1THRATHRB
SCHEMBL906659 0.84 THRB (0.44) ALDH1A1ESR1THRATHRB
SCHEMBL11558056 0.83 ESR1 (0.38) TDP1ALDH1A1ESR1MGLLTHRA
SCHEMBL11558060 0.83 ESR1 (0.38) TDP1ALDH1A1ESR1MGLLTHRA
SCHEMBL3672499 0.82 ALDH1A1 (0.46) TDP1ALDH1A1ALOX5ESR1MGLL
SCHEMBL676763 0.81 TDP1 (0.53) TDP1ALDH1A1ESR1MGLLMEN1

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 790 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3010893-B1 ARYLSULFIDE AND ARYLSULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2019-10-02 EP claimed
EP-3395171-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYLSULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES Bayer CropScience Aktiengesellschaft (DE) 2018-10-31 EP claimed
CN-108658816-A Trifluoroethyl sulfide derivatives as the substitution of the N- aryl amidines of acaricide and insecticide 拜尔农作物科学股份公司 2018-10-16 CN claimed
EP-3010889-B1 ARYLSULFIDE AND ARYLSULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2018-10-03 EP claimed
EP-2793578-B1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYLSULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2018-06-06 EP claimed
US-9642363-B2 N-arylamidine-substituted trifluoroethyl sulfide derivatives as acaricides and insecticides BAYER CROPSCIENCE AG (DE) 2017-05-09 US claimed
CN-105722830-A Aryl sulfide derivatives and aryl sulfoxide derivatives as acaricides and insecticides 拜耳作物科学股份公司 2016-06-29 CN claimed
US-20160145235-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2016-05-26 US claimed
US-20160130240-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2016-05-12 US claimed
EP-3010893-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES Bayer CropScience Aktiengesellschaft (DE) 2016-04-27 EP claimed
CN-103635089-A Active compound combinations comprising a (thio)carboxamide derivative and a fungicidal compound BAYER IP GMBH 2014-03-12 CN claimed
EP-2699093-A1 ACTIVE COMPOUND COMBINATIONS COMPRISING A (THIO)CARBOXAMIDE DERIVATIVE AND A FUNGICIDAL COMPOUND Bayer Intellectual Property GmbH (DE) 2014-02-26 EP claimed
US-20140038823-A1 ACTIVE COMPOUND COMBINATIONS COMPRISING A (THIO)CARBOXAMIDE DERIVATIVE AND A FUNGIDICAL COMPOUND BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2014-02-06 US claimed
WO-2013092350-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYL SULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2013-06-27 WO claimed
EP-2606726-A1 N-Arylamidine-substituted trifluoroethylsulfide derivatives as acaricides and insecticides Bayer CropScience AG (DE) 2013-06-26 EP claimed
EP-2515649-A2 ACTIVE COMPOUND COMBINATIONS Bayer Intellectual Property GmbH (DE) 2012-10-31 EP claimed
WO-2012143127-A1 ACTIVE COMPOUND COMBINATIONS COMPRISING A (THIO)CARBOXAMIDE DERIVATIVE AND A FUNGICIDAL COMPOUND BAYER CROPSCIENCES AG (DE) 2012-10-26 WO claimed
EP-2398326-A1 PESTICIDE COMPOSITION COMPRISING A TETRAZOLYLOXIME DERIVATIVE AND A FUNGICIDE OR AN INSECTICIDE ACTIVE SUBSTANCE Bayer CropScience AG (DE) 2011-12-28 EP claimed
WO-2010094728-A1 PESTICIDE COMPOSITION COMPRISING A TETRAZOLYLOXIME DERIVATIVE AND A FUNGICIDE OR AN INSECTICIDE ACTIVE SUBSTANCE BAYER CROPSCIENCE AG (DE) 2010-08-26 WO claimed
EP-2014167-A1 Active compound combinations Bayer CropScience AG (DE) 2009-01-14 EP claimed

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

For each of this compound's patents that has machine-readable text (3 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-20160130240-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES ARSA, SQOR, AHR TDP1 4259/4885ALDH1A1 101/4885ALOX5 1092/4885
US-20160145235-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES ARSA, SQOR, AHR TDP1 4138/4885ALDH1A1 100/4885ALOX5 1383/4885
US-20140038823-A1 ACTIVE COMPOUND COMBINATIONS COMPRISING A (THIO)CARBOXAMIDE DERIVATIVE AND A FUNGIDICAL COMPOUND AADAC, TUBA3C, NAT1 TDP1 1635/4885ALDH1A1 1039/4885ALOX5 564/4885

“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.