Detailed information for compound 1418617

Basic information

Technical information
  • TDR Targets ID: 1418617
  • Name: ethyl 2-[[4-(butanoylamino)benzoyl]amino]acet ate
  • MW: 292.33 | Formula: C15H20N2O4
  • H donors: 2 H acceptors: 3 LogP: 1.49 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1ccc(cc1)C(=O)NCC(=O)OCC
  • InChi: 1S/C15H20N2O4/c1-3-5-13(18)17-12-8-6-11(7-9-12)15(20)16-10-14(19)21-4-2/h6-9H,3-5,10H2,1-2H3,(H,16,20)(H,17,18)
  • InChiKey: YGASWTYMWXKMIU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[oxo-[4-(1-oxobutylamino)phenyl]methyl]amino]acetic acid ethyl ester
  • 2-[(4-butyramidobenzoyl)amino]acetic acid ethyl ester
  • ethyl 2-[[4-(butanoylamino)phenyl]carbonylamino]ethanoate
  • MLS000097313
  • SMR000075889
  • ethyl N-[4-(butyrylamino)benzoyl]glycinate
  • ZINC02846879
  • STK175719

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0024 0.0081 0.0081
Brugia malayi Cytochrome P450 family protein 0.0051 0.1493 0.1493
Brugia malayi Ets-domain containing protein 0.007 0.2513 0.2513
Schistosoma mansoni rab6-interacting 0.0024 0.0081 0.0009
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0139 0.0139
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0081 0.0035
Schistosoma mansoni bromodomain containing protein 0.0076 0.2832 0.278
Schistosoma mansoni hypothetical protein 0.0041 0.0988 0.0922
Onchocerca volvulus 0.0024 0.0081 0.5
Schistosoma mansoni hypothetical protein 0.0024 0.0081 0.0009
Entamoeba histolytica hypothetical protein 0.0043 0.1108 0.5
Schistosoma mansoni lipoxygenase 0.0067 0.2322 0.2266
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1108 0.1043
Loa Loa (eye worm) hypothetical protein 0.0024 0.0081 0.0081
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.0081 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1105 0.4076
Leishmania major cytochrome p450-like protein 0.0022 0 0.5
Brugia malayi hypothetical protein 0.0043 0.1108 0.1108
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.1493 0.1493
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1108 0.4088
Trypanosoma cruzi cytochrome P450, putative 0.0022 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0022 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.3302 0.3302
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1984 0.1984
Brugia malayi hypothetical protein 0.0024 0.0081 0.0081
Trypanosoma brucei cytochrome P450, putative 0.0022 0 0.5
Echinococcus granulosus GA binding protein alpha chain 0.007 0.2513 0.9634
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0081 0.0035
Schistosoma mansoni gabp alpha 0.007 0.2513 0.2459
Loa Loa (eye worm) hypothetical protein 0.006 0.198 0.198
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.026 0.0739
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0081 0.0035
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0081 0.5
Echinococcus granulosus RUN 0.0024 0.0081 0.0035
Brugia malayi Ets-domain containing protein 0.007 0.2513 0.2513
Schistosoma mansoni hypothetical protein 0.0043 0.1108 0.1043
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1108 0.4088
Brugia malayi Doublecortin family protein 0.0024 0.0081 0.0081
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0081 0.0035
Schistosoma mansoni hypothetical protein 0.0025 0.0139 0.0067
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0081 0.0035
Brugia malayi PHD-finger family protein 0.003 0.0409 0.0409
Echinococcus multilocularis GA binding protein alpha chain 0.007 0.2513 0.9634
Loa Loa (eye worm) hypothetical protein 0.0049 0.1409 0.1409
Entamoeba histolytica hypothetical protein 0.0043 0.1108 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1108 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.2322 0.888
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1984 0.1984
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0081 0.0081
Onchocerca volvulus 0.0024 0.0081 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1984 0.1984
Loa Loa (eye worm) hypothetical protein 0.0046 0.1259 0.1259
Schistosoma mansoni lipoxygenase 0.0024 0.0081 0.0009
Brugia malayi Bromodomain containing protein 0.0046 0.1255 0.1255
Schistosoma mansoni loxhd1 0.0024 0.0081 0.0009
Schistosoma mansoni ets-related 0.0213 1 1
Schistosoma mansoni rab6-interacting 0.0024 0.0081 0.0009
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1105 0.4076
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2606 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0988 0.0988
Loa Loa (eye worm) hypothetical protein 0.0052 0.1529 0.1529
Echinococcus multilocularis RUN 0.0024 0.0081 0.0035
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0081 0.0035
Brugia malayi Bromodomain containing protein 0.0091 0.3572 0.3572
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2606 1
Loa Loa (eye worm) fli-1 protein 0.0213 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.026 0.0739
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0988 0.0988
Brugia malayi hypothetical protein 0.0024 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.006 0.1984 0.1984
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.026 0.0189
Entamoeba histolytica hypothetical protein 0.0043 0.1108 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.007 0.2513 0.2513
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.2322 0.888
Schistosoma mansoni polycystin 1-related 0.0024 0.0081 0.0009

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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