Detailed information for compound 1314185

Basic information

Technical information
  • TDR Targets ID: 1314185
  • Name: 4-[5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(triflu oromethyl)-1,3-diazinan-4-yl]benzoic acid
  • MW: 376.285 | Formula: C15H15F3N2O6
  • H donors: 4 H acceptors: 5 LogP: 1.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c1ccc(cc1)C(=O)O
  • InChi: 1S/C15H15F3N2O6/c1-2-26-12(23)9-10(7-3-5-8(6-4-7)11(21)22)19-13(24)20-14(9,25)15(16,17)18/h3-6,9-10,25H,2H2,1H3,(H,21,22)(H2,19,20,24)
  • InChiKey: NSYSPZQPINRYSS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)hexahydropyrimidin-4-yl]benzoic acid
  • 4-[5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-4-hexahydropyrimidinyl]benzoic acid
  • 4-[5-carbethoxy-6-hydroxy-2-keto-6-(trifluoromethyl)hexahydropyrimidin-4-yl]benzoic acid
  • T0502-7075

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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
Echinococcus granulosus cpg binding protein 0.0037 0.0648 0.0578
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0062 0.1166 0.1099
Brugia malayi nuclear hormone receptor 0.0062 0.1166 0.2989
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0062 0.1166 0.1847
Schistosoma mansoni steroid hormone receptor ad4bp 0.0131 0.2585 0.2585
Loa Loa (eye worm) hypothetical protein 0.0131 0.2585 0.7025
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Brugia malayi hypothetical protein 0.0069 0.1318 0.3422
Brugia malayi nuclear hormone receptor family member nhr-6 0.0062 0.1166 0.2989
Schistosoma mansoni nuclear hormone receptor 0.0062 0.1166 0.1166
Echinococcus multilocularis ecdysone induced protein 78C 0.0131 0.2585 0.253
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0131 0.2585 0.7027
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0062 0.1166 0.1099
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0131 0.2585 0.253
Brugia malayi Steroid receptor seven-up type 2 0.0131 0.2585 0.7027
Brugia malayi conserved hypotetical protein 0.0062 0.1166 0.2989
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0062 0.1166 0.1099
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Brugia malayi Nuclear hormone receptor-like 1 0.0131 0.2585 0.7027
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0131 0.2585 0.253
Schistosoma mansoni nuclear receptor nhr-48 0.0062 0.1166 0.1166
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0131 0.2585 0.2585
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0131 0.2585 0.2585
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0131 0.2585 0.253
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Trichomonas vaginalis helicase, putative 0.0008 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.2585 0.7025
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0131 0.2585 0.7025
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0069 0.1318 0.3417
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0062 0.1166 0.1099
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0131 0.2585 0.2585
Echinococcus granulosus FTZ F1 alpha 0.0131 0.2585 0.253
Onchocerca volvulus 0.0062 0.1166 0.1847
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0062 0.1166 0.2984
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0131 0.2585 0.7025
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0131 0.2585 0.253
Brugia malayi Nuclear hormone receptor-like 1 0.0069 0.1318 0.3422
Schistosoma mansoni thyroid hormone receptor 0.0131 0.2585 0.2585
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0131 0.2585 0.7025
Brugia malayi orphan nuclear receptor NR2E1 0.0062 0.1166 0.2989
Loa Loa (eye worm) nuclear receptor NHR-67 0.0062 0.1166 0.2984
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Echinococcus granulosus Nuclear hormone receptor HR96 0.0062 0.1166 0.1099
Brugia malayi hypothetical protein 0.0062 0.1166 0.2989
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0131 0.2585 0.253
Schistosoma mansoni RAR-like nuclear receptor 0.0131 0.2585 0.2585
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0131 0.2585 0.7025
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0648 0.0578
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0131 0.2585 0.253
Echinococcus multilocularis thyroid hormone receptor alpha 0.0131 0.2585 0.253
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0131 0.2585 0.2585
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Loa Loa (eye worm) hypothetical protein 0.0131 0.2585 0.7025
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0069 0.1318 0.1253
Brugia malayi nuclear hormone receptor 0.0131 0.2585 0.7027
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0131 0.2585 0.7027
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0062 0.1166 0.1099
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0131 0.2585 0.253
Brugia malayi Nuclear hormone receptor E75 0.0062 0.1166 0.2989
Brugia malayi ecdysone receptor 0.0062 0.1166 0.2989
Schistosoma mansoni zinc finger protein 0.0062 0.1166 0.1166
Echinococcus granulosus Nuclear hormone receptor HR96 0.0062 0.1166 0.1099
Loa Loa (eye worm) hypothetical protein 0.0069 0.1318 0.3417
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1242 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0131 0.2585 0.253
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0131 0.2585 0.7027
Echinococcus multilocularis nuclear receptor nhr 48 0.0062 0.1166 0.1099
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0062 0.1166 0.1099
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0062 0.1166 0.2989
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0131 0.2585 0.253
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0131 0.2585 0.7027
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0131 0.2585 0.253
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Brugia malayi nuclear receptor NHR-67 0.0062 0.1166 0.2989
Brugia malayi nuclear receptor RXR 0.0062 0.1166 0.2989
Loa Loa (eye worm) hypothetical protein 0.0069 0.1318 0.3417
Loa Loa (eye worm) hypothetical protein 0.0069 0.1318 0.3417
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0131 0.2585 0.7027
Brugia malayi nuclear receptor RXR 0.0069 0.1318 0.3422
Onchocerca volvulus 0.0182 0.363 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0059 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Schistosoma mansoni thyroid hormone receptor 0.0131 0.2585 0.2585
Onchocerca volvulus 0.0131 0.2585 0.6543
Loa Loa (eye worm) hypothetical protein 0.0131 0.2585 0.7025
Brugia malayi nuclear receptor NHR-88 0.0062 0.1166 0.2989
Brugia malayi tailless protein 0.0062 0.1166 0.2989
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0059 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0069 0.1318 0.1253
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0131 0.2585 0.253
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0062 0.1166 0.1099
Echinococcus multilocularis FTZ F1 alpha 0.0131 0.2585 0.253
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Schistosoma mansoni cpg binding protein 0.0035 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Echinococcus granulosus nuclear receptor nhr 48 0.0062 0.1166 0.1099
Brugia malayi nuclear receptor NHR-88 0.0131 0.2585 0.7027
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0074 0.0074
Brugia malayi hypothetical protein 0.0182 0.363 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0062 0.1166 0.2989
Onchocerca volvulus Protein ultraspiracle homolog 0.0131 0.2585 0.6543
Schistosoma mansoni coup transcription factor 0.0131 0.2585 0.2585
Brugia malayi steroid hormone receptor 0.0131 0.2585 0.7027
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0131 0.2585 0.7027
Loa Loa (eye worm) hypothetical protein 0.0131 0.2585 0.7025
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0062 0.1166 0.1166
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0062 0.1166 0.1847
Brugia malayi Nuclear hormone receptor-like 1 0.0069 0.1318 0.3422
Loa Loa (eye worm) hypothetical protein 0.0069 0.1318 0.3417
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0131 0.2585 0.7025
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0131 0.2585 0.7025
Onchocerca volvulus Bile acid receptor homolog 0.0131 0.2585 0.6543
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0608 0.1395
Loa Loa (eye worm) steroid hormone receptor 0.0131 0.2585 0.7025
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0131 0.2585 0.7027
Schistosoma mansoni nuclear hormone receptor 0.0131 0.2585 0.2585
Loa Loa (eye worm) hypothetical protein 0.0131 0.2585 0.7025
Schistosoma mansoni retinoic acid receptor RXR 0.0131 0.2585 0.2585
Brugia malayi photoreceptor-specific nuclear receptor 0.0131 0.2585 0.7027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0131 0.2585 0.7025
Loa Loa (eye worm) hypothetical protein 0.0131 0.2585 0.7025
Loa Loa (eye worm) hypothetical protein 0.0069 0.1318 0.3417
Echinococcus granulosus thyroid hormone receptor alpha 0.0062 0.1166 0.1099
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0131 0.2585 0.253
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0069 0.1318 0.1318
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1403 0.1403
Schistosoma mansoni nuclear hormone receptor 0.0062 0.1166 0.1166
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0131 0.2585 0.6543
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Brugia malayi ecdysteroid receptor 0.0131 0.2585 0.7027
Loa Loa (eye worm) nuclear hormone receptor 0.0062 0.1166 0.2984
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Brugia malayi hypothetical protein 0.0062 0.1166 0.2989
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0131 0.2585 0.7027
Brugia malayi hypothetical protein 0.0069 0.1318 0.3422
Schistosoma mansoni nuclear receptor 0.0062 0.1166 0.1166
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0131 0.2585 0.2585
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Onchocerca volvulus 0.0062 0.1166 0.1847
Brugia malayi CXXC zinc finger family protein 0.0035 0.0608 0.1401
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0131 0.2585 0.2585
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0131 0.2585 0.253
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Loa Loa (eye worm) DR-78 0.0062 0.1166 0.2984
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0069 0.1318 0.1318
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0131 0.2585 0.7027
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0131 0.2585 0.7027
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0131 0.2585 0.7027
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0131 0.2585 0.253
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.363 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0131 0.2585 0.7027
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0062 0.1166 0.1166
Loa Loa (eye worm) hypothetical protein 0.0131 0.2585 0.7025
Loa Loa (eye worm) hypothetical protein 0.0062 0.1166 0.2984
Schistosoma mansoni nuclear receptor 0.0062 0.1166 0.1166
Brugia malayi Nuclear hormone receptor E75 0.0062 0.1166 0.2989
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0131 0.2585 0.7027

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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