Detailed information for compound 587295

Basic information

Technical information
  • TDR Targets ID: 587295
  • Name: [acetoxy-(3-nitrophenyl)methyl] acetate
  • MW: 253.208 | Formula: C11H11NO6
  • H donors: 0 H acceptors: 4 LogP: 1.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC(c1cccc(c1)[N+](=O)[O-])OC(=O)C
  • InChi: 1S/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-4-3-5-10(6-9)12(15)16/h3-6,11H,1-2H3
  • InChiKey: QJNXSPWUBMFCND-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • acetic acid [acetoxy-(3-nitrophenyl)methyl] ester
  • [acetyloxy-(3-nitrophenyl)methyl] ethanoate
  • [acetyloxy-(3-nitrophenyl)methyl] acetate
  • 29949-19-7
  • 3-Nitrobenzylidene di(acetate)
  • CBDivE_001760
  • NSC143713
  • ZINC01727466
  • EINECS 249-969-3

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 Iron-sulfur cluster assembly accessory protein 0.0147 0.1895 0.183
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0312 0.0226
Brugia malayi TAR-binding protein 0.0197 0.2595 0.2535
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2218 0.6315
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0747 0.0747
Echinococcus granulosus geminin 0.0375 0.5114 0.5114
Brugia malayi N-terminal motif family protein 0.0194 0.256 0.25
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0312 0.0856
Onchocerca volvulus Huntingtin homolog 0.0132 0.1679 0.63
Trichomonas vaginalis esterase, putative 0.0035 0.0312 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0178 0.0092
Brugia malayi RNA binding protein 0.0197 0.2595 0.2535
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2595 0.2779
Echinococcus granulosus tar DNA binding protein 0.0197 0.2595 0.2595
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0178 0.4643
Toxoplasma gondii ABC1 family protein 0.0035 0.0312 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0259 0.3476 0.3418
Onchocerca volvulus 0.0035 0.0312 0.0559
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0017 0.0063 0.5
Onchocerca volvulus 0.0153 0.1983 0.7576
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0178 0.0099
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.1133 0.1133
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0312 0.0729
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0747 0.0673
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0178 0.4643
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0259 0.3476 0.3423
Mycobacterium ulcerans beta-lactamase 0.0035 0.0312 1
Schistosoma mansoni hypothetical protein 0.0066 0.0747 0.08
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0312 0.0856
Loa Loa (eye worm) hypothetical protein 0.0194 0.256 0.2494
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0178 0.4643
Onchocerca volvulus Glucosylceramidase homolog 0.017 0.2218 0.8565
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0073 0.0034
Brugia malayi beta-lactamase family protein 0.0035 0.0312 0.0234
Onchocerca volvulus 0.0035 0.0312 0.0559
Loa Loa (eye worm) hypothetical protein 0.0035 0.0312 0.0226
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.2347 0.6693
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0747 0.0747
Brugia malayi beta-lactamase family protein 0.0035 0.0312 0.0234
Echinococcus multilocularis GPCR, family 2 0.0066 0.0747 0.0747
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0223 0.6061
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0312 0.0729
Schistosoma mansoni microtubule-associated protein tau 0.0675 0.9338 1
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.3476 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0312 0.0729
Schistosoma mansoni ferritin 0.0017 0.0063 0.0067
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0312 0.0234
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0312 0.0312
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2218 0.6315
Schistosoma mansoni survival motor neuron protein 0.0147 0.1895 0.2029
Loa Loa (eye worm) hypothetical protein 0.0153 0.1983 0.1912
Loa Loa (eye worm) hypothetical protein 0.0026 0.0178 0.0092
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0312 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0073 0.0034
Brugia malayi Calcitonin receptor-like protein seb-1 0.0208 0.2753 0.2695
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0312 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0197 0.2595 0.2529
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0312 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.031 0.031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1133 0.1213
Entamoeba histolytica hypothetical protein 0.0035 0.031 1
Schistosoma mansoni hypothetical protein 0.0142 0.1825 0.1954
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0747 0.0747
Loa Loa (eye worm) hypothetical protein 0.0035 0.0312 0.0226
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0312 0.0856
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2218 0.6315
Echinococcus granulosus GPCR family 2 0.0066 0.0747 0.0747
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0194 0.256 1
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2218 0.6315
Echinococcus granulosus expressed protein 0.0017 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0132 0.1679 0.1605
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0178 0.4643
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2218 0.6315
Brugia malayi latrophilin 2 splice variant baaae 0.0142 0.1825 0.1759
Loa Loa (eye worm) hypothetical protein 0.0152 0.1958 0.1887
Mycobacterium leprae Probable lipase LipE 0.0035 0.0312 1
Brugia malayi RNA recognition motif domain containing protein 0.0197 0.2595 0.2535
Echinococcus multilocularis tumor protein p63 0.0328 0.4447 0.4447
Schistosoma mansoni ferritin 0.0017 0.0063 0.0067
Loa Loa (eye worm) hypothetical protein 0.0035 0.0312 0.0226
Mycobacterium ulcerans lipase LipD 0.0035 0.0312 1
Leishmania major hypothetical protein, conserved 0.0035 0.0312 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0178 0.0397
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0208 0.2753 0.2695
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0312 0.0312
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.1133 0.1133
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0178 0.4643
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2595 0.2779
Brugia malayi hypothetical protein 0.0132 0.1679 0.1612
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0073 0.0034
Echinococcus multilocularis tar DNA binding protein 0.0197 0.2595 0.2595
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.031 0.0332
Schistosoma mansoni ferritin 0.0017 0.0063 0.0067
Loa Loa (eye worm) beta-lactamase 0.0035 0.0312 0.0226
Echinococcus granulosus ferritin 0.0017 0.0063 0.0063
Echinococcus multilocularis geminin 0.0375 0.5114 0.5114
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0087 0.0984
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.1133 0.1061
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.1133 0.1133
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0223 1
Echinococcus granulosus microtubule associated protein 2 0.0675 0.9338 0.9338
Loa Loa (eye worm) hypothetical protein 0.0048 0.0496 0.0412
Mycobacterium ulcerans hypothetical protein 0.0026 0.0178 0.4643
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0178 0.0397
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.297 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0312 0.0334
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0312 1
Mycobacterium ulcerans hypothetical protein 0.0035 0.0312 1
Schistosoma mansoni hypothetical protein 0.0066 0.0747 0.08
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0312 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0208 0.2753 0.2689
Loa Loa (eye worm) hypothetical protein 0.0026 0.0178 0.0092
Echinococcus multilocularis survival motor neuron protein 1 0.0722 1 1
Onchocerca volvulus 0.0147 0.1895 0.7209
Schistosoma mansoni ferritin 0.0017 0.0063 0.0067
Mycobacterium tuberculosis Conserved protein 0.0035 0.0312 0.0856
Schistosoma mansoni hypothetical protein 0.0066 0.0747 0.08
Loa Loa (eye worm) hypothetical protein 0.0208 0.2753 0.2689
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2595 0.2779
Loa Loa (eye worm) hypothetical protein 0.0035 0.0312 0.0226
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.2347 0.6693
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0073 0.0034
Echinococcus granulosus tumor protein p63 0.0328 0.4447 0.4447
Brugia malayi hypothetical protein 0.0035 0.031 0.0232
Loa Loa (eye worm) hypothetical protein 0.0035 0.0312 0.0226
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0178 0.4643
Echinococcus granulosus muscleblind protein 0.0152 0.1958 0.1958
Brugia malayi beta-lactamase 0.0035 0.0312 0.0234
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.3476 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0312 0.0856
Schistosoma mansoni ferritin light chain 0.0017 0.0063 0.0067
Brugia malayi Muscleblind-like protein 0.0152 0.1958 0.1893
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0312 0.0729
Echinococcus multilocularis ferritin 0.0017 0.0063 0.0063
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0312 1
Schistosoma mansoni hypothetical protein 0.0147 0.1895 0.2029
Brugia malayi hypothetical protein 0.0029 0.0223 0.0145
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0747 0.0665
Loa Loa (eye worm) RNA binding protein 0.0197 0.2595 0.2529
Loa Loa (eye worm) hypothetical protein 0.0066 0.0747 0.0665
Schistosoma mansoni hypothetical protein 0.0375 0.5114 0.5476
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.3476 1
Echinococcus granulosus survival motor neuron protein 1 0.0722 1 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0312 0.0856
Echinococcus multilocularis muscleblind protein 1 0.0152 0.1958 0.1958
Schistosoma mansoni hypothetical protein 0.0066 0.0747 0.08
Schistosoma mansoni ferritin light chain 0.0017 0.0063 0.0067
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0312 0.0856
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0312 0.0729
Loa Loa (eye worm) hypothetical protein 0.0722 1 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0178 0.0099
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0496 0.0531
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0312 0.0856
Echinococcus multilocularis expressed protein 0.0017 0.0063 0.0063
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0178 0.4643
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2595 0.2779
Onchocerca volvulus 0.0048 0.0496 0.1333
Leishmania major hypothetical protein, conserved 0.0029 0.0223 0.337
Entamoeba histolytica hypothetical protein 0.0035 0.031 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1133 0.1213
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0178 0.0099
Loa Loa (eye worm) TAR-binding protein 0.0197 0.2595 0.2529
Echinococcus multilocularis muscleblind protein 0.0152 0.1958 0.1958
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0087 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.031 1
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2218 0.6315
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0312 0.0856
Onchocerca volvulus 0.0035 0.0312 0.0559
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.3476 1
Brugia malayi hypothetical protein 0.0153 0.1983 0.1918
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0747 0.0673
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0312 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0178 0.4643
Echinococcus multilocularis microtubule associated protein 2 0.0675 0.9338 0.9338
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0178 0.4643
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.3476 1
Onchocerca volvulus Huntingtin homolog 0.0132 0.1679 0.63
Schistosoma mansoni apoferritin-2 0.0017 0.0063 0.0067
Schistosoma mansoni hypothetical protein 0.0375 0.5114 0.5476
Mycobacterium tuberculosis Conserved protein 0.0035 0.0312 0.0856
Treponema pallidum bacterioferrin (TpF1) 0.0017 0.0063 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0223 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.1825 0.1752
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2218 0.6315
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0747 0.0747
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.0132 0.1679 0.1605
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2595 0.2779
Schistosoma mansoni hypothetical protein 0.0035 0.031 0.0332
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.1133 0.1133
Loa Loa (eye worm) hypothetical protein 0.0035 0.0312 0.0226
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1133 0.1213
Schistosoma mansoni apoferritin-2 0.0017 0.0063 0.0067
Entamoeba histolytica hypothetical protein 0.0035 0.031 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0312 0.0334
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.1133 0.1055
Loa Loa (eye worm) hypothetical protein 0.0152 0.1958 0.1887
Loa Loa (eye worm) hypothetical protein 0.0029 0.0223 0.0137
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0087 0.0084
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.3476 1

Activities

No activities found for this compound.

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

2 literature references were collected for this gene.

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