Detailed information for compound 1387586

Basic information

Technical information
  • TDR Targets ID: 1387586
  • Name: 3-bromo-5-ethoxy-4-propoxybenzamide
  • MW: 302.164 | Formula: C12H16BrNO3
  • H donors: 1 H acceptors: 1 LogP: 2.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1c(Br)cc(cc1OCC)C(=O)N
  • InChi: 1S/C12H16BrNO3/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h6-7H,3-5H2,1-2H3,(H2,14,15)
  • InChiKey: SCZVJYZTGCXWLV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-bromo-5-ethoxy-4-propoxy-benzamide
  • AH-487/42820002
  • SMR000297341
  • ZINC02140781
  • MLS000674381

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
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
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni hypothetical protein 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.1029 0.5403 0.5403
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0291 0.0263
Mycobacterium ulcerans carbonic anhydrase 0.1399 0.7356 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0019 0.0019
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0074 0.0045
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0074 0.0055
Loa Loa (eye worm) hypothetical protein 0.1029 0.5403 0.5389
Schistosoma mansoni carbonic anhydrase 0.1399 0.7356 0.7356
Schistosoma mansoni hypothetical protein 0.0041 0.0191 0.0191
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1029 0.5403 0.539
Schistosoma mansoni hypothetical protein 0.0019 0.0074 0.0074
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0576 0.0548
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0157 0.0127
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.258 0.2566
Schistosoma mansoni cpg binding protein 0.0035 0.0157 0.0157
Echinococcus granulosus GPCR family 2 0.0019 0.0074 0.0055
Schistosoma mansoni carbonic anhydrase-related 0.1029 0.5403 0.5403
Echinococcus granulosus carbonic anhydrase 0.1029 0.5403 0.5395
Echinococcus granulosus dnaJ subfamily B 0.0494 0.258 0.2566
Loa Loa (eye worm) hypothetical protein 0.1029 0.5403 0.5389
Loa Loa (eye worm) hypothetical protein 0.0019 0.0074 0.0044
Echinococcus granulosus carbonic anhydrase 0.1029 0.5403 0.5395
Loa Loa (eye worm) hypothetical protein 0.0041 0.0191 0.0161
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0576 0.1779
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0074 0.0045
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0794 0.4163 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1029 0.5403 0.539
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.19 1 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0576 0.0558
Echinococcus multilocularis carbonic anhydrase 0.1029 0.5403 0.5395
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0576 0.1779
Brugia malayi Putative carbonic anhydrase 5 precursor 0.19 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0191 0.0162
Echinococcus granulosus carbonic anhydrase 0.1029 0.5403 0.5395
Giardia lamblia Kinase, PLK 0.0114 0.0576 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0272 0.0814
Trichomonas vaginalis conserved hypothetical protein 0.0605 0.3166 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0576 0.0547
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0291 0.0263
Schistosoma mansoni kinase 0.0058 0.028 0.028
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0272 0.0814
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1399 0.7356 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0074 0.0055
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.19 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0576 0.1779
Echinococcus multilocularis cpg binding protein 0.0037 0.0167 0.0148
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0576 1
Schistosoma mansoni hypothetical protein 0.0019 0.0074 0.0074
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1029 0.5403 0.539
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0576 0.0558
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.19 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1029 0.5403 0.5389
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0576 0.1779
Schistosoma mansoni carbonic anhydrase 0.1029 0.5403 0.5403
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.003 0.0011
Schistosoma mansoni carbonic anhydrase-related 0.1029 0.5403 0.5403
Schistosoma mansoni hypothetical protein 0.0019 0.0074 0.0074
Trypanosoma brucei carbonic anhydrase-like protein 0.19 1 1
Echinococcus multilocularis carbonic anhydrase 0.1029 0.5403 0.5395
Echinococcus multilocularis GPCR, family 2 0.0019 0.0074 0.0055
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0576 0.1779
Trichomonas vaginalis conserved hypothetical protein 0.0605 0.3166 1
Schistosoma mansoni carbonic anhydrase-related 0.1029 0.5403 0.5403
Schistosoma mansoni cpg binding protein 0.0037 0.0167 0.0167
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0074 0.0055
Schistosoma mansoni hypothetical protein 0.0494 0.258 0.258
Brugia malayi CXXC zinc finger family protein 0.0035 0.0157 0.0127
Loa Loa (eye worm) hypothetical protein 0.1029 0.5403 0.5389
Schistosoma mansoni hypothetical protein 0.0019 0.0074 0.0074
Toxoplasma gondii hypothetical protein 0.1029 0.5403 1
Loa Loa (eye worm) carbonic anhydrase 3 0.19 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0074 0.0055
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1029 0.5403 0.539
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0362 0.0362
Schistosoma mansoni cpg binding protein 0.0037 0.0167 0.0167
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0291 0.0262
Plasmodium falciparum carbonic anhydrase 0.1029 0.5403 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0074 0.0044
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.003 0.0011
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1029 0.5403 0.539
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0576 0.1779
Echinococcus multilocularis carbonic anhydrase II 0.19 1 1
Echinococcus multilocularis carbonic anhydrase 0.1029 0.5403 0.5395
Entamoeba histolytica carbonic anhydrase, putative 0.1399 0.7356 1
Leishmania major carbonic anhydrase family protein, putative 0.1399 0.7356 0.7194
Echinococcus granulosus carbonic anhydrase II 0.19 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0576 0.1779
Echinococcus granulosus cpg binding protein 0.0037 0.0167 0.0148
Loa Loa (eye worm) hypothetical protein 0.006 0.0291 0.0262
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.19 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.19 1 1
Leishmania major carbonic anhydrase-like protein 0.19 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0576 0.0576

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 8.4368 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6294 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 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
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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