Detailed information for compound 1414727

Basic information

Technical information
  • TDR Targets ID: 1414727
  • Name: N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)- N-butyl-3-methylbenzamide
  • MW: 358.435 | Formula: C19H26N4O3
  • H donors: 2 H acceptors: 3 LogP: 2.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)c1cccc(c1)C
  • InChi: 1S/C19H26N4O3/c1-4-6-11-22(18(25)14-9-7-8-13(3)12-14)15-16(20)23(10-5-2)19(26)21-17(15)24/h7-9,12H,4-6,10-11,20H2,1-3H3,(H,21,24,26)
  • InChiKey: LYUAJPYPPFRJBY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(6-amino-2,4-dioxo-1-propyl-pyrimidin-5-yl)-N-butyl-3-methyl-benzamide
  • N-(6-amino-2,4-dioxo-1-propyl-5-pyrimidinyl)-N-butyl-3-methylbenzamide
  • N-(6-amino-2,4-diketo-1-propyl-pyrimidin-5-yl)-N-butyl-3-methyl-benzamide
  • ZINC05634424
  • T5368826

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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 mansoni mixed-lineage leukemia protein mll 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1054 0.1711
Entamoeba histolytica hypothetical protein 0.0043 0.5609 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1054 0.1711
Brugia malayi hypothetical protein 0.0043 0.5609 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.1054 0.1711
Brugia malayi ecdysteroid receptor 0.0012 0.1054 0.1711
Echinococcus multilocularis expressed protein 0.001 0.0767 0.1189
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.1054 0.1711
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.1054 0.1711
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0767 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.1054 0.1711
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.1054 0.1054
Loa Loa (eye worm) hypothetical protein 0.0012 0.1054 0.2229
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0215 0.0183
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1054 0.1054
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0839 0.1719
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5609 0.5609
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.1054 0.1711
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.1054 0.2229
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0767 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.1054 0.1054
Schistosoma mansoni ferritin light chain 0.001 0.0767 0.0767
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0215 0.0215
Schistosoma mansoni apoferritin-2 0.001 0.0767 0.0767
Brugia malayi hypothetical protein 0.0006 0.0215 0.0183
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.1054 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.1054 0.1711
Schistosoma mansoni ferritin 0.001 0.0767 0.0767
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.1054 0.1711
Loa Loa (eye worm) hypothetical protein 0.0012 0.1054 0.2229
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0767 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.1054 0.1054
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.1054 0.1711
Loa Loa (eye worm) hypothetical protein 0.0006 0.0215 0.0239
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0215 0.0183
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.1054 0.2229
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.1319
Entamoeba histolytica hypothetical protein 0.0043 0.5609 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.1054 0.1711
Schistosoma mansoni coup transcription factor 0.0012 0.1054 0.1054
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5609 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.1054 0.1711
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.1054 0.1711
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.1319
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.7674
Schistosoma mansoni nuclear receptor 0.0006 0.0114 0.0114
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.0767 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.1054 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.1054 0.1711
Echinococcus granulosus FTZ F1 alpha 0.0012 0.1054 0.1711
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0531 0.0758
Brugia malayi nuclear receptor NHR-88 0.0012 0.1054 0.1711
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.1054 0.1054
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.1054 0.1054
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.1054 0.1054
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5609 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.1054 0.1711
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.1054 0.2229
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.1054 0.1711
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0006 0.0114 0.0114
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0767 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.1054 0.1054
Schistosoma mansoni nuclear hormone receptor 0.0012 0.1054 0.1054
Schistosoma mansoni nuclear hormone receptor 0.0006 0.0114 0.0114
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.1054 0.2229
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0531 0.0758
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.1054 0.1054
Schistosoma mansoni ferritin 0.001 0.0767 0.0767
Onchocerca volvulus 0.0012 0.1054 0.2229
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.1054 0.1711
Brugia malayi nuclear hormone receptor 0.0012 0.1054 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.1054 0.1711
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.1054 0.2229
Schistosoma mansoni nuclear hormone receptor 0.0006 0.0114 0.0114
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0215 0.0239
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0215 0.0183
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0531 0.0758
Trichomonas vaginalis ferritin, putative 0.001 0.0767 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1054 0.2229
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.1054 0.2229
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0006 0.0114 0.0114
Loa Loa (eye worm) hypothetical protein 0.0012 0.1054 0.2229
Brugia malayi hypothetical protein 0.0006 0.0215 0.0183
Schistosoma mansoni apoferritin-2 0.001 0.0767 0.0767
Loa Loa (eye worm) hypothetical protein 0.0012 0.1054 0.2229
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1054 0.1054
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0215 0.0215
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Echinococcus granulosus ferritin 0.001 0.0767 0.1189
Schistosoma mansoni nuclear receptor nhr-48 0.0006 0.0114 0.0114
Loa Loa (eye worm) hypothetical protein 0.0006 0.0215 0.0239
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0531 0.0758
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.1054 0.1711
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0767 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.1054 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.1054 0.1711
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.1054 0.1711
Entamoeba histolytica hypothetical protein 0.0043 0.5609 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.1054 0.1711
Loa Loa (eye worm) hypothetical protein 0.0006 0.0215 0.0239
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Loa Loa (eye worm) hypothetical protein 0.0012 0.1054 0.2229
Echinococcus granulosus cpg binding protein 0.0037 0.4619 0.8199
Schistosoma mansoni ferritin 0.001 0.0767 0.0767
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1054 0.1711
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.1054 0.2229
Loa Loa (eye worm) hypothetical protein 0.0012 0.1054 0.2229
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.1054 0.2229
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.0767 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0819 0.1283
Echinococcus granulosus expressed protein 0.001 0.0767 0.1189
Loa Loa (eye worm) hypothetical protein 0.0006 0.0215 0.0239
Loa Loa (eye worm) hypothetical protein 0.0006 0.0215 0.0239
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0215 0.0183
Loa Loa (eye worm) hypothetical protein 0.0012 0.1054 0.2229
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.1054 0.1711
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.1054 0.1711
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.1054 0.1054
Brugia malayi nuclear receptor RXR 0.0006 0.0215 0.0183
Brugia malayi steroid hormone receptor 0.0012 0.1054 0.1711
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.1054 0.1711
Schistosoma mansoni ferritin light chain 0.001 0.0767 0.0767
Onchocerca volvulus 0.0035 0.4331 1
Schistosoma mansoni hypothetical protein 0.0043 0.5609 0.5609
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.1054 0.2229
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.1054 0.1711
Schistosoma mansoni nuclear receptor 0.0006 0.0114 0.0114
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1054 0.1711
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 0.8199
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.1054 0.1711
Entamoeba histolytica hypothetical protein 0.0043 0.5609 0.5
Schistosoma mansoni zinc finger protein 0.0006 0.0114 0.0114
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.1054 0.2229
Echinococcus multilocularis ferritin 0.001 0.0767 0.1189
Schistosoma mansoni ferritin 0.001 0.0767 0.0767
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.1054 0.1711
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.1054 0.2229

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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