Detailed information for compound 1451632

Basic information

Technical information
  • TDR Targets ID: 1451632
  • Name: N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidi n-5-yl]-3-(4-ethoxyphenoxy)-N-(3-methoxypropy l)propanamide
  • MW: 496.555 | Formula: C26H32N4O6
  • H donors: 2 H acceptors: 3 LogP: 1.95 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CCOc1ccc(cc1)OCC
  • InChi: 1S/C26H32N4O6/c1-3-35-20-10-12-21(13-11-20)36-17-14-22(31)29(15-7-16-34-2)23-24(27)30(26(33)28-25(23)32)18-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-18,27H2,1-2H3,(H,28,32,33)
  • InChiKey: PXYCQPDSTFGWJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-3-(4-ethoxyphenoxy)-N-(3-methoxypropyl)propanamide
  • N-[6-amino-1-(benzyl)-2,4-diketo-pyrimidin-5-yl]-3-(4-ethoxyphenoxy)-N-(3-methoxypropyl)propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Leishmania major hypothetical protein, conserved 0.0053 0.0365 1
Toxoplasma gondii ABC1 family protein 0.0043 0.023 0.6241
Brugia malayi DIX domain containing protein 0.0028 0.0007 0.0007
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.023 0.023
Schistosoma mansoni smad1 5 8 and 0.0049 0.0316 0.0472
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.023 0.0341
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0318 0.4157 0.4157
Echinococcus granulosus tar DNA binding protein 0.0318 0.4157 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.2825 0.2825
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.023 0.023
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.023 0.5
Echinococcus multilocularis Smad4 0.0049 0.0316 0.0745
Echinococcus multilocularis tar DNA binding protein 0.0318 0.4157 1
Schistosoma mansoni tar DNA-binding protein 0.0318 0.4157 0.6336
Schistosoma mansoni hypothetical protein 0.0225 0.2825 0.4302
Loa Loa (eye worm) hypothetical protein 0.0486 0.6558 0.6558
Loa Loa (eye worm) hypothetical protein 0.0043 0.023 0.023
Loa Loa (eye worm) TAR-binding protein 0.0318 0.4157 0.4157
Onchocerca volvulus 0.0043 0.023 0.029
Brugia malayi N-terminal motif family protein 0.0566 0.7709 0.7709
Schistosoma mansoni tar DNA-binding protein 0.0318 0.4157 0.6336
Loa Loa (eye worm) MH2 domain-containing protein 0.0726 1 1
Loa Loa (eye worm) Smad1 0.0049 0.0316 0.0316
Echinococcus multilocularis mothers against decapentaplegic 5 0.0049 0.0316 0.0745
Brugia malayi MH2 domain containing protein 0.0049 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0043 0.023 0.023
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0711 0.9775 0.9775
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.023 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.0365 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.023 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0365 0.5
Brugia malayi hypothetical protein 0.0034 0.0097 0.0097
Brugia malayi TAR-binding protein 0.0318 0.4157 0.4157
Mycobacterium ulcerans hypothetical protein 0.0043 0.023 0.5
Schistosoma mansoni tar DNA-binding protein 0.0318 0.4157 0.6336
Schistosoma mansoni tar DNA-binding protein 0.0318 0.4157 0.6336
Echinococcus granulosus TGF beta signal transducer SmadC 0.0049 0.0316 0.0745
Loa Loa (eye worm) hypothetical protein 0.0043 0.023 0.023
Mycobacterium leprae conserved hypothetical protein 0.0043 0.023 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0049 0.0316 0.0316
Brugia malayi Latrophilin receptor protein 2 0.0225 0.2825 0.2825
Brugia malayi MH1 domain containing protein 0.0049 0.0316 0.0316
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0049 0.0316 0.0745
Onchocerca volvulus 0.0043 0.023 0.029
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0566 0.7709 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0711 0.9775 0.9775
Schistosoma mansoni smad1 5 8 and 0.0049 0.0316 0.0472
Loa Loa (eye worm) hypothetical protein 0.0028 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0711 0.9775 0.9775
Brugia malayi RNA recognition motif domain containing protein 0.0318 0.4157 0.4157
Loa Loa (eye worm) latrophilin receptor protein 2 0.0225 0.2825 0.2825
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0365 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0225 0.2825 0.679
Brugia malayi latrophilin 2 splice variant baaae 0.0486 0.6558 0.6558
Brugia malayi RNA binding protein 0.0318 0.4157 0.4157
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3582 1
Mycobacterium ulcerans lipase LipD 0.0043 0.023 0.5
Echinococcus granulosus Smad4 0.0049 0.0316 0.0745
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.023 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.023 0.5
Brugia malayi MH1 domain containing protein 0.0049 0.0316 0.0316
Brugia malayi MH2 domain containing protein 0.0049 0.0316 0.0316
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0225 0.2825 0.679
Loa Loa (eye worm) DIX domain-containing protein 0.0028 0.0007 0.0007
Brugia malayi hypothetical protein 0.0053 0.0365 0.0365
Echinococcus granulosus GPCR family 2 0.0225 0.2825 0.679
Brugia malayi beta-lactamase family protein 0.0043 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0566 0.7709 0.7709
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0028 0.0007 0.0007
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0028 0.0007 0.0007
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.0365 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0049 0.0316 0.0316
Echinococcus granulosus smad 0.0049 0.0316 0.0745
Schistosoma mansoni smad1 5 8 and 0.0049 0.0316 0.0472
Echinococcus granulosus mothers against decapentaplegic 5 0.0049 0.0316 0.0745
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.0365 1
Schistosoma mansoni Smad4 0.0049 0.0316 0.0472
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.023 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.023 0.0341
Loa Loa (eye worm) hypothetical protein 0.0043 0.023 0.023
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.023 0.0538
Loa Loa (eye worm) hypothetical protein 0.0053 0.0365 0.0365
Schistosoma mansoni smad 0.0049 0.0316 0.0472
Schistosoma mansoni hypothetical protein 0.0225 0.2825 0.4302
Trichomonas vaginalis esterase, putative 0.0043 0.023 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.023 0.0538
Brugia malayi hypothetical protein 0.0028 0.0007 0.0007
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0225 0.2825 0.2825
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.023 0.5
Schistosoma mansoni hypothetical protein 0.0486 0.6558 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0711 0.9775 0.9775
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0365 1
Brugia malayi beta-lactamase 0.0043 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0028 0.0007 0.0007
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0365 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0225 0.2825 0.679
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0225 0.2825 0.679
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0028 0.0007 0.0007
Mycobacterium leprae Probable lipase LipE 0.0043 0.023 0.5
Onchocerca volvulus 0.0043 0.023 0.029
Loa Loa (eye worm) beta-lactamase 0.0043 0.023 0.023
Loa Loa (eye worm) transcription factor SMAD2 0.0726 1 1
Brugia malayi hypothetical protein 0.0028 0.0007 0.0007
Echinococcus multilocularis GPCR, family 2 0.0225 0.2825 0.679
Brugia malayi Smad1 0.0049 0.0316 0.0316
Echinococcus multilocularis smad 0.0049 0.0316 0.0745
Loa Loa (eye worm) RNA binding protein 0.0318 0.4157 0.4157
Schistosoma mansoni hypothetical protein 0.0225 0.2825 0.4302
Loa Loa (eye worm) hypothetical protein 0.0043 0.023 0.023
Schistosoma mansoni hypothetical protein 0.0225 0.2825 0.4302
Brugia malayi regulator of G-protein signaling egl-10 0.0028 0.0007 0.0007
Brugia malayi beta-lactamase family protein 0.0043 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0043 0.023 0.023
Schistosoma mansoni tar DNA-binding protein 0.0318 0.4157 0.6336
Loa Loa (eye worm) hypothetical protein 0.0028 0.0007 0.0007
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.023 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0049 0.0316 0.0472

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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