Detailed information for compound 181747

Basic information

Technical information
  • TDR Targets ID: 181747
  • Name: [2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)ami no]dodecanoyloxy]-3-tetradecanoyloxypropyl] 2 -(trimethylazaniumyl)ethyl phosphate
  • MW: 827.984 | Formula: C40H70N5O11P
  • H donors: 1 H acceptors: 8 LogP: 10.06 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])COP(=O)(OCC[N+](C)(C)C)[O-]
  • InChi: 1S/C40H70N5O11P/c1-5-6-7-8-9-10-11-13-16-19-22-25-37(46)52-32-34(33-54-57(50,51)53-31-30-45(2,3)4)55-38(47)26-23-20-17-14-12-15-18-21-24-29-41-35-27-28-36(44(48)49)40-39(35)42-56-43-40/h27-28,34H,5-26,29-33H2,1-4H3,(H-,41,43,50,51)
  • InChiKey: JONQPOAHAHZAMF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
  • [2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxododecoxy]-3-(1-oxotetradecoxy)propyl] 2-(trimethylammonio)ethyl phosphate
  • [2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]-3-tetradecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
  • [2-[12-[(7-nitrobenzofurazan-4-yl)amino]dodecanoyloxy]-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
  • [2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]-3-tetradecanoyloxypropyl] 2-trimethylazaniumylethyl phosphate
  • [2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]-3-tetradecanoyloxy-propyl] 2-trimethylammonioethyl phosphate
  • [2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxododecoxy]-3-(1-oxotetradecoxy)propyl] 2-trimethylammonioethyl phosphate
  • [2-[12-[(7-nitrobenzofurazan-4-yl)amino]dodecanoyloxy]-3-tetradecanoyloxy-propyl] 2-trimethylammonioethyl phosphate
  • [2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]-3-tetradecanoyloxy-propyl] 2-trimethylazaniumylethyl phosphate

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
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.007 0.0018
Schistosoma mansoni lamin 0.0026 0.0255 0.0204
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.007 0.0018
Schistosoma mansoni bromodomain containing protein 0.0061 0.1251 0.1205
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.007 0.0018
Loa Loa (eye worm) hypothetical protein 0.002 0.007 0.007
Schistosoma mansoni hypothetical protein 0.0122 0.2968 0.2931
Echinococcus granulosus FTZ F1 alpha 0.002 0.007 0.0018
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.1153 0.1106
Echinococcus granulosus intermediate filament protein 0.0026 0.0255 0.0204
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0371 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0026 0.0242 0.0242
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0189 0.4846 0.481
Loa Loa (eye worm) hypothetical protein 0.0035 0.0503 0.0503
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.007 0.007
Schistosoma mansoni carbonic anhydrase-related 0.0189 0.4846 0.4819
Loa Loa (eye worm) hypothetical protein 0.0035 0.0503 0.0503
Echinococcus multilocularis carbonic anhydrase II 0.0371 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.007 0.007
Echinococcus multilocularis lamin 0.0026 0.0255 0.0204
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.2968 0.2931
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0189 0.4846 0.481
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0503 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0134 0.0082
Brugia malayi PHD-finger family protein 0.0024 0.0199 0.013
Schistosoma mansoni carbonic anhydrase-related 0.0189 0.4846 0.4819
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.007 0.0018
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0503 0.5
Trichomonas vaginalis esterase, putative 0.0035 0.0503 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0503 0.0436
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.007 0.0018
Schistosoma mansoni carbonic anhydrase 0.0189 0.4846 0.4819
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0189 0.4846 0.4846
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.007 0.0018
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.007 0.0018
Schistosoma mansoni lamin 0.0026 0.0255 0.0204
Schistosoma mansoni thyroid hormone receptor 0.0142 0.3522 0.3488
Trypanosoma brucei carbonic anhydrase-like protein 0.0371 1 1
Schistosoma mansoni coup transcription factor 0.002 0.007 0.0018
Loa Loa (eye worm) hypothetical protein 0.002 0.007 0.007
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0503 0.5
Mycobacterium ulcerans beta-lactamase 0.0035 0.0503 0.5
Brugia malayi Bromodomain containing protein 0.0037 0.0566 0.0499
Loa Loa (eye worm) hypothetical protein 0.0035 0.0503 0.0503
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.1153 0.1106
Loa Loa (eye worm) carbonic anhydrase 3 0.0371 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0503 0.0436
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0503 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0371 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0142 0.3522 0.3488
Loa Loa (eye worm) hypothetical protein 0.0035 0.0503 0.0503
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0503 0.0503
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0189 0.4846 0.481
Echinococcus multilocularis carbonic anhydrase 0.0189 0.4846 0.4819
Loa Loa (eye worm) hypothetical protein 0.002 0.007 0.007
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.007 0.0018
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0503 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.007 0.0018
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0081 0.0081
Echinococcus granulosus carbonic anhydrase 0.0189 0.4846 0.4819
Loa Loa (eye worm) hypothetical protein 0.0037 0.0568 0.0568
Mycobacterium leprae Probable lipase LipE 0.0035 0.0503 0.5
Loa Loa (eye worm) steroid hormone receptor 0.002 0.007 0.007
Brugia malayi Bromodomain containing protein 0.0073 0.1572 0.1513
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.007 0.0018
Echinococcus multilocularis musashi 0.0026 0.0255 0.0204
Echinococcus granulosus carbonic anhydrase 0.0189 0.4846 0.4819
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.007 0.0018
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0134 0.0082
Mycobacterium ulcerans hypothetical protein 0.0035 0.0503 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0503 0.5
Onchocerca volvulus 0.0026 0.0255 0.4277
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0189 0.4846 0.481
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0503 0.0453
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0255 0.0255
Mycobacterium ulcerans lipase LipD 0.0035 0.0503 0.5
Plasmodium falciparum carbonic anhydrase 0.0189 0.4846 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0371 1 1
Echinococcus multilocularis lamin dm0 0.0026 0.0255 0.0204
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.2968 0.2931
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0503 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0255 0.0255
Loa Loa (eye worm) hypothetical protein 0.002 0.007 0.007
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0503 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.007 0.0018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0189 0.4846 0.4846
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.007 0.0018
Loa Loa (eye worm) hypothetical protein 0.002 0.007 0.007
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0255 0.0255
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0371 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.007 0.0018
Loa Loa (eye worm) hypothetical protein 0.002 0.007 0.007
Echinococcus granulosus lamin dm0 0.0026 0.0255 0.0204
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.007 0.0018
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0371 1 1
Onchocerca volvulus 0.0035 0.0503 1
Onchocerca volvulus 0.0035 0.0503 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0371 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.007 0.0018
Schistosoma mansoni intermediate filament proteins 0.0026 0.0255 0.0204
Echinococcus multilocularis carbonic anhydrase 0.0189 0.4846 0.4819
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0255 0.0187
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.007 0.0018
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0134 0.0082
Loa Loa (eye worm) hypothetical protein 0.002 0.007 0.007
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.007 0.007
Toxoplasma gondii hypothetical protein 0.0189 0.4846 1
Brugia malayi intermediate filament protein 0.0026 0.0255 0.0187
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0503 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.007 0.007
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.5823 1
Echinococcus multilocularis FTZ F1 alpha 0.002 0.007 0.0018
Loa Loa (eye worm) hypothetical protein 0.0069 0.1455 0.1455
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.007 0.007
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0189 0.4846 0.481
Echinococcus granulosus carbonic anhydrase 0.0189 0.4846 0.4819
Echinococcus multilocularis carbonic anhydrase 0.0189 0.4846 0.4819
Echinococcus granulosus lamin 0.0026 0.0255 0.0204
Schistosoma mansoni nuclear hormone receptor 0.002 0.007 0.0018
Loa Loa (eye worm) hypothetical protein 0.0035 0.0503 0.0503
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0501 0.0451
Loa Loa (eye worm) hypothetical protein 0.004 0.0633 0.0633
Loa Loa (eye worm) hypothetical protein 0.002 0.007 0.007
Leishmania major carbonic anhydrase-like protein 0.0371 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0503 0.0503
Schistosoma mansoni carbonic anhydrase-related 0.0189 0.4846 0.4819
Onchocerca volvulus 0.0035 0.0503 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0503 0.0453
Schistosoma mansoni hypothetical protein 0.0189 0.4846 0.4819
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.007 0.0018
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.007 0.0018
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0501 0.0451
Schistosoma mansoni hypothetical protein 0.002 0.0081 0.0029
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.007 0.0018
Brugia malayi beta-lactamase family protein 0.0035 0.0503 0.0436
Schistosoma mansoni thyroid hormone receptor 0.0142 0.3522 0.3488
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0503 0.0453
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.007 0.0018
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0503 0.0453
Loa Loa (eye worm) hypothetical protein 0.0189 0.4846 0.4846
Onchocerca volvulus 0.0026 0.0255 0.4277
Echinococcus granulosus carbonic anhydrase II 0.0371 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.007 0.0018
Loa Loa (eye worm) hypothetical protein 0.0189 0.4846 0.4846
Loa Loa (eye worm) beta-lactamase 0.0035 0.0503 0.0503
Brugia malayi beta-lactamase 0.0035 0.0503 0.0436
Loa Loa (eye worm) hypothetical protein 0.0041 0.0685 0.0685
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.007 0.0018
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.007 0.0018

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) NI 0 Compound was tested for its inhibition on growth of human hepatoma cells (Hep-G2) ; No inhibitory effects was observed ChEMBL. 12392725

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

1 literature reference was collected for this gene.

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