Detailed information for compound 1543091

Basic information

Technical information
  • TDR Targets ID: 1543091
  • Name: 2-[5-bromo-4-(butylaminomethyl)-2-ethoxypheno xy]acetamide
  • MW: 359.259 | Formula: C15H23BrN2O3
  • H donors: 2 H acceptors: 1 LogP: 2.49 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNCc1cc(OCC)c(cc1Br)OCC(=O)N
  • InChi: 1S/C15H23BrN2O3/c1-3-5-6-18-9-11-7-13(20-4-2)14(8-12(11)16)21-10-15(17)19/h7-8,18H,3-6,9-10H2,1-2H3,(H2,17,19)
  • InChiKey: WMKSEHYOJDVULD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-bromo-4-(butylaminomethyl)-2-ethoxy-phenoxy]acetamide
  • 2-[5-bromo-4-(butylaminomethyl)-2-ethoxy-phenoxy]ethanamide
  • SMR000144165
  • 2-{5-bromo-4-[(butylamino)methyl]-2-ethoxyphenoxy}acetamide
  • MLS000537928

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset 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-3 0.0021 0.0123 0.0123
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0322 0.0322
Brugia malayi Pre-SET motif family protein 0.003 0.0243 0.0243
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.0123 0.382
Loa Loa (eye worm) hypothetical protein 0.0027 0.0204 0.0204
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0021 0.0123 0.0123
Schistosoma mansoni lamin 0.0027 0.0204 0.0204
Brugia malayi Pyruvate kinase, muscle isozyme 0.0036 0.0322 0.0322
Echinococcus multilocularis pyruvate kinase 0.0018 0.0088 0.2735
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0123 0.0123
Echinococcus multilocularis thyroid hormone receptor alpha 0.0021 0.0123 0.382
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0761 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3778 1
Entamoeba histolytica pyruvate kinase, putative 0.0025 0.0177 0.0468
Brugia malayi Pyruvate kinase, M2 isozyme 0.0036 0.0322 0.0322
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0243 0.755
Mycobacterium ulcerans pyruvate kinase 0.0036 0.0322 0.1827
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0123 0.0123
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0123 0.0123
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0144 0.1764 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.0123 0.0123
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0204 0.0204
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0243 0.0243
Echinococcus multilocularis pyruvate kinase 0.0018 0.0088 0.2735
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0123 0.0123
Echinococcus multilocularis pyruvate kinase 0.0036 0.0322 1
Onchocerca volvulus 0.0239 0.3032 0.3032
Giardia lamblia Pyruvate kinase 0.0018 0.0088 0.0233
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0123 0.0123
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0123 0.382
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0322 1
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0761 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0322 1
Echinococcus granulosus pyruvate kinase 0.0018 0.0088 0.2735
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0123 0.0123
Echinococcus granulosus lamin dm0 0.0027 0.0204 0.6345
Plasmodium vivax SET domain protein, putative 0.003 0.0243 0.755
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0017 0.0513
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0123 0.0123
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0123 0.0123
Brugia malayi steroid hormone receptor 0.0021 0.0123 0.0123
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.0123 0.0123
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0243 0.755
Schistosoma mansoni pyruvate kinase 0.0018 0.0088 0.0088
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0 0.5
Onchocerca volvulus 0.0021 0.0123 0.0123
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0123 0.0123
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0322 0.0853
Toxoplasma gondii pyruvate kinase PyKII 0.0018 0.0088 0.2735
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0036 0.0036
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0123 0.0123
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0243 0.755
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0025 0.0177 0.0177
Echinococcus granulosus lamin 0.0027 0.0204 0.6345
Loa Loa (eye worm) ShTK domain-containing protein 0.0761 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0295 0.3778 1
Brugia malayi Pre-SET motif family protein 0.021 0.2644 0.2644
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0123 0.0123
Giardia lamblia Pyruvate kinase 0.0036 0.0322 0.0853
Onchocerca volvulus 0.0027 0.0204 0.0204
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0204 0.0204
Schistosoma mansoni tyrosinase precursor 0.0761 1 1
Plasmodium falciparum pyruvate kinase 2 0.0018 0.0088 0.2735
Loa Loa (eye worm) hypothetical protein 0.0027 0.0198 0.0198
Onchocerca volvulus 0.0027 0.0204 0.0204
Loa Loa (eye worm) hypothetical protein 0.0021 0.0123 0.0123
Echinococcus granulosus pyruvate kinase 0.0036 0.0322 1
Schistosoma mansoni lamin 0.0027 0.0204 0.0204
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.0123 0.0123
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0123 0.0123
Onchocerca volvulus 0.0761 1 1
Plasmodium vivax pyruvate kinase 2, putative 0.0018 0.0088 0.2735
Loa Loa (eye worm) hypothetical protein 0.0013 0.001 0.001
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.0123 0.382
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.0123 0.382
Onchocerca volvulus 0.0761 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.0123 0.0123
Onchocerca volvulus Bile acid receptor homolog 0.0021 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0013 0.0017 0.0017
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.0123 0.382
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0229 0.7091
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0295 0.3778 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0123 0.0123
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.0123 0.382
Echinococcus multilocularis lamin dm0 0.0027 0.0204 0.6345
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0322 0.0322
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0123 0.0123
Brugia malayi nuclear hormone receptor 0.0021 0.0123 0.0123
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0123 0.0123
Leishmania major pyruvate kinase 0.0036 0.0322 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.0123 0.0123
Echinococcus multilocularis pyruvate kinase 0.0028 0.0221 0.6855
Schistosoma mansoni pyruvate kinase 0.0036 0.0322 0.0322
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.0123 0.0123
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.0123 0.382
Echinococcus granulosus intermediate filament protein 0.0027 0.0204 0.6345
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3778 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3778 1
Echinococcus granulosus FTZ F1 alpha 0.0021 0.0123 0.382
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3778 1
Brugia malayi Common central domain of tyrosinase family protein 0.0761 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0123 0.0123
Echinococcus multilocularis lamin 0.0027 0.0204 0.6345
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3778 1
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0322 0.0322
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.0123 0.382
Loa Loa (eye worm) hypothetical protein 0.0021 0.0123 0.0123
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0036 0.0036
Echinococcus multilocularis pyruvate kinase 0.0018 0.0088 0.2735
Loa Loa (eye worm) hypothetical protein 0.0021 0.0123 0.0123
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0123 0.0123
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.0123 0.382
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.0123 0.382
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0761 1 1
Plasmodium vivax pyruvate kinase, putative 0.0036 0.0322 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0123 0.0123
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0761 1 1
Onchocerca volvulus 0.0761 1 1
Schistosoma mansoni tyrosinase precursor 0.0761 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0123 0.382
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0761 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0021 0.0123 0.0123
Brugia malayi nuclear receptor NHR-88 0.0021 0.0123 0.0123
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.0123 0.382
Loa Loa (eye worm) hypothetical protein 0.0036 0.0322 0.0322
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0017 0.0513
Brugia malayi intermediate filament protein 0.0027 0.0204 0.0204
Plasmodium falciparum pyruvate kinase 0.0036 0.0322 1
Loa Loa (eye worm) tyrosinase 1 0.0761 1 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0036 0.0322 0.1827
Schistosoma mansoni pyruvate kinase 0.0036 0.0322 0.0322
Loa Loa (eye worm) ShTK domain-containing protein 0.0761 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0295 0.3778 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0144 0.1764 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0204 0.0204
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.2644 0.2644
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.0123 0.0123
Echinococcus multilocularis musashi 0.0027 0.0204 0.6345
Schistosoma mansoni coup transcription factor 0.0021 0.0123 0.0123
Trypanosoma brucei pyruvate kinase 1, putative 0.0036 0.0322 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0204 0.0204
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0123 0.382
Trichomonas vaginalis set domain proteins, putative 0.0239 0.3032 0.8025
Echinococcus granulosus pyruvate kinase 0.0018 0.0088 0.2735
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.0123 0.382
Onchocerca volvulus 0.003 0.0243 0.0243
Loa Loa (eye worm) hypothetical protein 0.0013 0.001 0.001
Loa Loa (eye worm) pyruvate kinase-PB 0.0025 0.0177 0.0177
Leishmania major pyruvate kinase 0.0036 0.0322 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0123 0.0123
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.0123 0.382
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0123 0.382
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0243 0.0243
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0243 0.0243
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0144 0.1764 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0123 0.0123
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0.0123 0.0123
Echinococcus granulosus pyruvate kinase 0.0018 0.0088 0.2735
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0021 0.0123 0.0123
Onchocerca volvulus 0.0761 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.0123 0.0123
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0123 0.0123
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0322 0.0322
Chlamydia trachomatis pyruvate kinase 0.0036 0.0322 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0322 0.0322
Loa Loa (eye worm) hypothetical protein 0.003 0.0243 0.0243
Brugia malayi ecdysteroid receptor 0.0021 0.0123 0.0123
Trypanosoma brucei pyruvate kinase 1 0.0036 0.0322 1
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0123 0.0123
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3778 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0123 0.0123
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0243 0.0243
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0322 0.0322
Giardia lamblia Fructose-bisphosphate aldolase 0.0295 0.3778 1
Echinococcus granulosus pyruvate kinase 0.0036 0.0322 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0123 0.0123
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0322 0.0853
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3778 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3778 1
Echinococcus multilocularis pyruvate kinase 0.0036 0.0322 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0243 0.755
Loa Loa (eye worm) hypothetical protein 0.0021 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0761 1 1
Toxoplasma gondii pyruvate kinase PyK1 0.0036 0.0322 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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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