Detailed information for compound 1071141

Basic information

Technical information
  • TDR Targets ID: 1071141
  • Name: (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2- chloro-5-[3-methyl-2,6-dioxo-4-(trifluorometh yl)pyrimidin-1-yl]benzoate
  • MW: 474.815 | Formula: C20H18ClF3N2O6
  • H donors: 0 H acceptors: 4 LogP: 3.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C
  • InChi: 1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3
  • InChiKey: JEDYYFXHPAIBGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-allyloxy-1,1-dimethyl-2-oxo-ethyl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
  • 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1-pyrimidinyl]benzoic acid (2-allyloxy-1,1-dimethyl-2-oxoethyl) ester
  • 2-chloro-5-[2,6-diketo-3-methyl-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid (2-allyloxy-2-keto-1,1-dimethyl-ethyl) ester
  • (2-methyl-1-oxo-1-prop-2-enoxy-propan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
  • 134605-64-4
  • 2-(allyloxy)-1,1-dimethyl-2-oxoethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoate
  • Butafenacil

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0019 0.0133 0.0411
Brugia malayi nuclear receptor NHR-88 0.0019 0.0133 0.0411
Loa Loa (eye worm) carboxylesterase 0.0197 0.2738 0.8428
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0158 0.0485
Brugia malayi Carboxylesterase family protein 0.0197 0.2738 0.8428
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0019 0.0133 0.0133
Schistosoma mansoni hypothetical protein 0.0358 0.5087 0.5087
Brugia malayi Pre-SET motif family protein 0.0232 0.3248 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0013 0.0038 0.0038
Schistosoma mansoni hypothetical protein 0.0358 0.5087 0.5087
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0019 0.0133 0.0133
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0033 0.0338 0.1167
Schistosoma mansoni dihydropteridine reductase 0.0013 0.0038 0.0038
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0158 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0019 0.0133 0.0411
Onchocerca volvulus 0.0033 0.0338 0.0816
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0019 0.0133 0.0133
Echinococcus multilocularis para nitrobenzyl esterase 0.0033 0.0338 0.0338
Brugia malayi Muscleblind-like protein 0.0167 0.2289 0.7048
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0019 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0167 0.2289 0.7048
Loa Loa (eye worm) hypothetical protein 0.0033 0.0338 0.1042
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0189 0.2614 1
Echinococcus multilocularis geminin 0.0358 0.5087 0.5087
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0361 0.0361
Trichomonas vaginalis set domain proteins, putative 0.0264 0.3718 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.2289 0.7048
Brugia malayi hypothetical protein 0.0035 0.0361 0.1112
Loa Loa (eye worm) hypothetical protein 0.0033 0.0338 0.1042
Loa Loa (eye worm) hypothetical protein 0.0019 0.0133 0.0411
Onchocerca volvulus 0.0033 0.0338 0.0817
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0158 0.5
Loa Loa (eye worm) retinol dehydrogenase 12 0.0013 0.0038 0.0116
Onchocerca volvulus 0.0019 0.0133 0.026
Plasmodium falciparum enoyl-acyl carrier reductase 0.0189 0.2614 1
Brugia malayi Carboxylesterase family protein 0.0197 0.2738 0.8428
Echinococcus granulosus carboxylesterase 5A 0.0197 0.2738 0.2738
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0019 0.0133 0.0133
Echinococcus granulosus acetylcholinesterase 0.0197 0.2738 0.2738
Loa Loa (eye worm) hypothetical protein 0.0033 0.0338 0.1041
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0019 0.0133 0.0133
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0019 0.0133 0.0133
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0033 0.0338 0.0338
Brugia malayi hypothetical protein 0.0033 0.0338 0.1042
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0017 0.0095 0.022
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0019 0.0133 0.0411
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0019 0.0133 0.0133
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 0.0133 0.0411
Loa Loa (eye worm) hypothetical protein 0.0019 0.0133 0.0411
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0019 0.0133 0.0133
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0019 0.0133 0.0133
Schistosoma mansoni acetylcholinesterase 0.0033 0.0338 0.0338
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0189 0.2614 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0017 0.0095 0.022
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0338 0.0338
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0017 0.0095 0.022
Trypanosoma brucei oxidoreductase-like protein 0.0017 0.0095 0.4739
Loa Loa (eye worm) hypothetical protein 0.0019 0.0133 0.0411
Onchocerca volvulus 0.0033 0.0338 0.0817
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0033 0.0338 0.0338
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0338 0.0338
Echinococcus multilocularis BC026374 protein (S09 family) 0.0033 0.0338 0.0338
Brugia malayi steroid hormone receptor 0.0019 0.0133 0.0411
Brugia malayi nuclear hormone receptor 0.0019 0.0133 0.0411
Onchocerca volvulus 0.0264 0.3718 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0019 0.0133 0.0133
Onchocerca volvulus Bile acid receptor homolog 0.0019 0.0133 0.026
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0019 0.0133 0.0411
Mycobacterium tuberculosis Carboxylesterase LipT 0.0033 0.0338 0.1167
Echinococcus granulosus geminin 0.0358 0.5087 0.5087
Schistosoma mansoni retinoic acid receptor RXR 0.0019 0.0133 0.0133
Onchocerca volvulus 0.0033 0.0338 0.0817
Entamoeba histolytica hypothetical protein 0.0035 0.0361 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0197 0.2738 0.8428
Trichomonas vaginalis hypothetical protein 0.0189 0.2614 0.6901
Schistosoma mansoni hypothetical protein 0.0035 0.0361 0.0361
Echinococcus multilocularis thyroid hormone receptor alpha 0.0019 0.0133 0.0133
Echinococcus granulosus BC026374 protein S09 family 0.0033 0.0338 0.0338
Echinococcus granulosus para nitrobenzyl esterase 0.0033 0.0338 0.0338
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0189 0.2614 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0338 0.0338
Onchocerca volvulus Protein ultraspiracle homolog 0.0019 0.0133 0.026
Echinococcus granulosus acetylcholinesterase 0.0197 0.2738 0.2738
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.0133 0.0133
Echinococcus granulosus neuroligin 0.0033 0.0338 0.0338
Entamoeba histolytica hypothetical protein 0.0035 0.0361 1
Schistosoma mansoni gliotactin 0.0033 0.0338 0.0338
Onchocerca volvulus 0.0017 0.0095 0.0154
Loa Loa (eye worm) hypothetical protein 0.0019 0.0133 0.0411
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0338 0.0338
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0133 0.0411
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0158 0.0465
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0189 0.2614 1
Brugia malayi Pre-SET motif family protein 0.0033 0.0338 0.1041
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0158 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0019 0.0133 0.0411
Echinococcus multilocularis muscleblind protein 0.0167 0.2289 0.2289
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0338 0.1165
Loa Loa (eye worm) hypothetical protein 0.0033 0.0338 0.1042
Schistosoma mansoni thyroid hormone receptor 0.0019 0.0133 0.0133
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 0.0133 0.0411
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 0.0133 0.0411
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0013 0.0038 0.0038
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0019 0.0133 0.026
Loa Loa (eye worm) hypothetical protein 0.0197 0.2738 0.8428
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0158 0.0485
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0033 0.0338 0.0338
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0158 1
Leishmania major oxidoreductase-like protein 0.0017 0.0095 0.4739
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0189 0.2614 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0019 0.0133 0.0133
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0013 0.0038 0.0038
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0033 0.0338 0.0338
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0019 0.0133 0.0133
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.0133 0.0133
Trichomonas vaginalis spcc417.12 protein, putative 0.0033 0.0338 0.0508
Onchocerca volvulus 0.0033 0.0338 0.0817
Brugia malayi Nuclear hormone receptor-like 1 0.0019 0.0133 0.0411
Echinococcus granulosus ecdysone induced protein 78C 0.0019 0.0133 0.0133
Schistosoma mansoni nuclear hormone receptor 0.0019 0.0133 0.0133
Echinococcus multilocularis FTZ F1 alpha 0.0019 0.0133 0.0133
Schistosoma mansoni ap endonuclease 0.0021 0.0158 0.0158
Brugia malayi Carboxylesterase family protein 0.0033 0.0338 0.1042
Loa Loa (eye worm) hypothetical protein 0.0033 0.0338 0.1042
Schistosoma mansoni coup transcription factor 0.0019 0.0133 0.0133
Schistosoma mansoni RAR-like nuclear receptor 0.0019 0.0133 0.0133
Entamoeba histolytica hypothetical protein 0.0035 0.0361 1
Loa Loa (eye worm) carboxylesterase 0.0033 0.0338 0.1042
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0158 0.3708
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 0.0133 0.0411
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0019 0.0133 0.0411
Brugia malayi Carboxylesterase family protein 0.0033 0.0338 0.1042
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0017 0.0095 0.4739
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0338 0.0338
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0361 0.0361
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0019 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0033 0.0338 0.1042
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0019 0.0133 0.0411
Echinococcus multilocularis muscleblind protein 1 0.0167 0.2289 0.2289
Schistosoma mansoni ap endonuclease 0.0021 0.0158 0.0158
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0019 0.0133 0.0133
Mycobacterium ulcerans short chain dehydrogenase 0.0017 0.0095 0.022
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0338 0.0338
Onchocerca volvulus 0.0033 0.0338 0.0817
Schistosoma mansoni BC026374 protein (S09 family) 0.0033 0.0338 0.0338
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0013 0.0038 0.0116
Loa Loa (eye worm) hypothetical protein 0.0013 0.0038 0.0116
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0158 0.0465
Loa Loa (eye worm) hypothetical protein 0.0197 0.2738 0.8428
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.3248 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0158 0.0158
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0019 0.0133 0.0411
Echinococcus multilocularis neuroligin 0.0033 0.0338 0.0338
Loa Loa (eye worm) steroid hormone receptor 0.0019 0.0133 0.0411
Loa Loa (eye worm) hypothetical protein 0.0019 0.0133 0.0411
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0019 0.0133 0.0411
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0019 0.0133 0.0411
Echinococcus multilocularis carboxylesterase 5A 0.0197 0.2738 0.2738
Echinococcus granulosus FTZ F1 alpha 0.0019 0.0133 0.0133
Entamoeba histolytica hypothetical protein 0.0035 0.0361 1
Loa Loa (eye worm) carboxylesterase 0.0033 0.0338 0.1042
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0338 0.1042
Echinococcus multilocularis ecdysone induced protein 78C 0.0019 0.0133 0.0133
Brugia malayi ecdysteroid receptor 0.0019 0.0133 0.0411
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0361 0.0361
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0158 0.0465
Loa Loa (eye worm) hypothetical protein 0.0019 0.0133 0.0411
Brugia malayi Carboxylesterase family protein 0.0033 0.0338 0.1042
Brugia malayi Carboxylesterase family protein 0.0033 0.0338 0.1042
Schistosoma mansoni thyroid hormone receptor 0.0019 0.0133 0.0133
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 0.0133 0.0411
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0189 0.2614 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0033 0.0338 0.1167
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0158 0.0158
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0017 0.0095 0.022
Brugia malayi Steroid receptor seven-up type 2 0.0019 0.0133 0.0411
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0158 0.0465
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0197 0.2738 0.2738
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0019 0.0133 0.0411
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 0.0133 0.0411
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0019 0.0133 0.0411
Plasmodium vivax SET domain protein, putative 0.0033 0.0338 0.1165
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.0133 0.0133
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0019 0.0133 0.0411
Loa Loa (eye worm) oxidoreductase 0.0013 0.0038 0.0116
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0019 0.0133 0.0411
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0033 0.0338 0.0508
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.0133 0.0133
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0158 0.0465
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0013 0.0038 0.0116
Leishmania major pteridine reductase 1 0.0017 0.0095 0.4739
Brugia malayi photoreceptor-specific nuclear receptor 0.0019 0.0133 0.0411
Mycobacterium tuberculosis Probable oxidoreductase 0.0017 0.0095 0.022
Loa Loa (eye worm) hypothetical protein 0.0033 0.0338 0.1042
Schistosoma mansoni steroid hormone receptor ad4bp 0.0019 0.0133 0.0133
Echinococcus multilocularis acetylcholinesterase 0.0197 0.2738 0.2738
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0338 0.0338
Schistosoma mansoni neuroligin 3 (S09 family) 0.0033 0.0338 0.0338
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0033 0.0338 0.1167
Toxoplasma gondii exonuclease III APE 0.0021 0.0158 0.0465
Echinococcus granulosus muscleblind protein 0.0167 0.2289 0.2289
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0013 0.0038 0.0116
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0189 0.2614 1
Echinococcus multilocularis acetylcholinesterase 0.0197 0.2738 0.2738
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0033 0.0338 0.0338
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.032 0.032
Loa Loa (eye worm) hypothetical protein 0.0019 0.0133 0.0411

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of androgen receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of androgen receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS assay for small molecule activators of the rat pregnane X receptor (rPXR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 59.9513 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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