SCHEMBL54670

SCHEMBL54670

C/C=C/C(=O)Oc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1C(C)CCCCCC

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
THRA P10827 3/20 0.34
THRB P10828 3/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
PLA2G4B P0C869 1/20 0.34
GSR P00390 1/20 0.33
TXNRD1 Q16881 1/20 0.33
GAA P10253 1/20 0.33
HPGD P15428 1/20 0.33
ALDH1A1 P00352 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
KMT2A Q03164 2/20 0.33
ESR1 P03372 1/20 0.33
MGLL Q99685 1/20 0.32
TOP2A P11388 2/20 0.32
RAB9A P51151 1/20 0.31

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
SCHEMBL54671 1.00 THRA (0.34) THRATHRBL3MBTL1PLA2G4BGSR
SCHEMBL28187749 0.84 TXNRD1 (0.33) THRATHRBL3MBTL1PLA2G4BGSR
SCHEMBL15167151 0.83 SMN1; SMN2 (0.34) THRATHRBL3MBTL1SMN1; SMN2KMT2A
SCHEMBL54669 0.83 SMN1; SMN2 (0.34) THRATHRBL3MBTL1SMN1; SMN2KMT2A
SCHEMBL1858016 0.81 THRA (0.38) THRATHRBPLA2G4BGSRTXNRD1
SCHEMBL27303606 0.81 THRA (0.38) THRATHRBPLA2G4BGSRTXNRD1
SCHEMBL1855877 0.77 ESR1 (0.37) THRATHRBL3MBTL1PLA2G4BGAA
SCHEMBL1855881 0.77 ESR1 (0.37) THRATHRBL3MBTL1PLA2G4BGAA
SCHEMBL5934433 0.77 GPR35 (0.42) L3MBTL1GSRTXNRD1HPGDALDH1A1
SCHEMBL12993996 0.76 L3MBTL1 (0.39) L3MBTL1GAAHPGDALDH1A1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9420780-B2 Composition, method for producing the composition, and phytosanitary formulation containing same RHODIA OPERATIONS (FR) 2016-08-23 US disclosed
US-20160000066-A1 Furfural derivatives as a vehicle INSTITUT NATIONAL DE LA RECHERCHE AGRONOMIQUE (INRA) (FR) 2016-01-07 US disclosed
US-9090538-B2 Uses of esteramide compounds RHODIA OPERATIONS (FR) 2015-07-28 US disclosed
US-8981148-B2 Esteramide compounds, methods for preparing same, and uses thereof RHODIA OPERATIONS (FR) 2015-03-17 US disclosed
US-8877681-B2 Use of specific alcohol alkoxylates as an adjuvant for agrotechnical applications BASF SE (DE) 2014-11-04 US disclosed
US-8802120-B2 Bioactive agrichemical compositions and use thereof SCIESSENT LLC (US) 2014-08-12 US disclosed
EP-1659864-B1 METHOD OF PLANT GROWTH PROMOTION USING AMIDE COMPOUNDS BASF SE (DE) 2013-09-18 EP disclosed
US-20130210933-A1 NOVEL USES OF ESTERAMIDE COMPOUNDS RHODIA OPERATIONS (FR) 2013-08-15 US disclosed
US-20130210634-A1 NOVEL ESTERAMIDE COMPOUNDS, METHODS FOR PREPARING SAME, AND USES THEREOF RHODIA OPERATIONS (FR) 2013-08-15 US disclosed
US-20130012556-A1 Bioactive Agrichemical Compositions and Use Thereof SCIESSENT LLC (US) 2013-01-10 US disclosed
US-4271308-A FUNGICIDES ROHM AND HAAS COMPANY (US) 1981-06-02 US disclosed
US-4241079-A ANTHELMINTICS AND FUNGICIDES ROHM AND HAAS COMPANY (US) 1980-12-23 US disclosed
US-4235928-A Substituted cyanamides and their use as fungicides BASF AKTIENGESELLSCHAFT (DE) 1980-11-25 US disclosed
US-4225723-A Process for the preparation of substituted arylcyanoalkyl and diaryl cyanoalkylimidazoles ROHM AND HAAS COMPANY (US) 1980-09-30 US disclosed
US-4199503-A FUNGICIDES BASF AKTIENGESELLSCHAFT (DE) 1980-04-22 US disclosed
US-4198423-A FUNGICIDES BASF AKTIENGESELLSCHAFT (DE) 1980-04-15 US disclosed
US-4143137-A SUBSTITUTED ARYLCYANOALKYL AND DIARYLCYANOALKYLIMIDAZOLE METAL SALT COMPLEXES AND FUNGICIDAL COMPOSITIONS AND METHODS UTILIZING THEM ROHM AND HAAS COMPANY (US) 1979-03-06 US disclosed
US-4120864-A FUNGICIDES ROHM AND HAAS COMPANY (US) 1978-10-17 US disclosed
US-4079146-A FUNGICIDES ROHM AND HAAS COMPANY (US) 1978-03-14 US disclosed
US-4073921-A FUNGICIDES ROHM AND HAAS COMPANY (US) 1978-02-14 US 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 (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-20130210933-A1 NOVEL USES OF ESTERAMIDE COMPOUNDS CECR2, CES2, ERLIN2 THRA 332/4885THRB 745/4885L3MBTL1 2694/4885
US-20160000066-A1 Furfural derivatives as a vehicle C1R, FRG1, FAR1 THRA 4116/4885THRB 4638/4885L3MBTL1 4145/4885
US-20130210634-A1 NOVEL ESTERAMIDE COMPOUNDS, METHODS FOR PREPARING SAME, AND USES THEREOF CNR2, CRHR2, HRH3 THRA 608/4885THRB 722/4885L3MBTL1 4256/4885

“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.