Detailed information for compound 343467

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.318 | Formula: C14H20N2O6
  • H donors: 2 H acceptors: 4 LogP: 0.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(=O)OCC1OC(CC1O)n1ccc(=O)[nH]c1=O
  • InChi: 1S/C14H20N2O6/c1-2-3-4-13(19)21-8-10-9(17)7-12(22-10)16-6-5-11(18)15-14(16)20/h5-6,9-10,12,17H,2-4,7-8H2,1H3,(H,15,18,20)
  • InChiKey: PXDWANVEFJBCET-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Trichomonas vaginalis histone deacetylase, putative 0.0064 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0246 0.0287 0.0434
Brugia malayi Matrixin family protein 0.1765 0.2677 0.4046
Trichomonas vaginalis histone deacetylase, putative 0.0064 0 0.5
Schistosoma mansoni polycystin 1-related 0.0408 0.0542 0.1411
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0525 0.0725 0.1095
Echinococcus multilocularis carbonic anhydrase 0.0246 0.0287 0.0287
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0525 0.0725 1
Schistosoma mansoni carbonic anhydrase-related 0.0246 0.0287 0.0748
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1765 0.2677 0.6975
Schistosoma mansoni hypothetical protein 0.2503 0.3838 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0246 0.0287 0.0434
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0525 0.0725 0.1095
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.215 0.3283 0.4962
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0246 0.0287 0.0434
Loa Loa (eye worm) hypothetical protein 0.0246 0.0287 0.0434
Trichomonas vaginalis histone deacetylase, putative 0.0064 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0064 0 0.5
Entamoeba histolytica histone deacetylase, putative 0.0064 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0064 0 0.5
Echinococcus multilocularis carbonic anhydrase 0.0246 0.0287 0.0287
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0525 0.0725 0.1095
Echinococcus granulosus carbonic anhydrase II 0.0525 0.0725 0.0725
Schistosoma mansoni carbonic anhydrase-related 0.0246 0.0287 0.0748
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0525 0.0725 0.1888
Trichomonas vaginalis histone deacetylase, putative 0.0064 0 0.5
Echinococcus granulosus carbonic anhydrase 0.0246 0.0287 0.0287
Plasmodium vivax histone deacetylase 1, putative 0.0064 0 0.5
Mycobacterium ulcerans hydrolase 0.215 0.3283 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0064 0 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.1765 0.2677 0.4046
Echinococcus multilocularis carbonic anhydrase II 0.0525 0.0725 0.0725
Brugia malayi Matrixin family protein 0.4268 0.6616 1
Leishmania major carbonic anhydrase-like protein 0.0525 0.0725 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.3915 0.6061 1
Brugia malayi Matrixin family protein 0.1765 0.2677 0.4046
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0246 0.0287 0.0434
Onchocerca volvulus 0.2503 0.3838 0.3431
Loa Loa (eye worm) hypothetical protein 0.0246 0.0287 0.0434
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0525 0.0725 0.1888
Trichomonas vaginalis histone deacetylase, putative 0.0064 0 0.5
Echinococcus granulosus carbonic anhydrase 0.0246 0.0287 0.0287
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0246 0.0287 0.0434
Plasmodium falciparum carbonic anhydrase 0.0246 0.0287 1
Loa Loa (eye worm) hypothetical protein 0.1765 0.2677 0.4046
Brugia malayi Matrixin family protein 0.1765 0.2677 0.4046
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0064 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1765 0.2677 0.4046
Loa Loa (eye worm) hypothetical protein 0.0246 0.0287 0.0434
Loa Loa (eye worm) hypothetical protein 0.215 0.3283 0.4962
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.144 0.2166 0.5643
Loa Loa (eye worm) carbonic anhydrase 3 0.0525 0.0725 0.1095
Loa Loa (eye worm) matrixin family protein 0.3915 0.6061 0.916
Echinococcus multilocularis carbonic anhydrase 0.0246 0.0287 0.0287
Brugia malayi Matrixin family protein 0.1765 0.2677 0.4046
Echinococcus granulosus carbonic anhydrase 0.0246 0.0287 0.0287
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.215 0.3283 0.5
Schistosoma mansoni hypothetical protein 0.0246 0.0287 0.0748
Giardia lamblia Histone deacetylase 0.0064 0 0.5
Schistosoma mansoni carbonic anhydrase 0.0246 0.0287 0.0748
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.6418 1 1
Brugia malayi Hemopexin family protein 0.2503 0.3838 0.5801
Mycobacterium leprae PROBABLE HYDROLASE 0.215 0.3283 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0525 0.0725 1
Toxoplasma gondii hypothetical protein 0.0246 0.0287 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0246 0.0287 0.0434
Schistosoma mansoni carbonic anhydrase-related 0.0246 0.0287 0.0748
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.4644 0.7208 0.5
Onchocerca volvulus Matrilysin homolog 0.3915 0.6061 1
Loa Loa (eye worm) hypothetical protein 0.1765 0.2677 0.4046
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0525 0.0725 1
Loa Loa (eye worm) matrixin family protein 0.4268 0.6616 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 16 uM In vitro growth inhibitory activity against Plasmodium falciparum upon incubation at 37 degrees C with compound dissolved in DMSO using [3H]-hypoxanthine (50 uL) ChEMBL. 16161998
IC50 (functional) = 96 uM In vitro growth inhibitory activity against Leishmania donovani amastigotes at 37 degrees C under a 5% CO2 atmosphere for 96 hours ChEMBL. 16161998
IC50 (functional) = 147 uM Inhibitory constant against Trypanosoma brucei rhodesiense upon incubation with the compound at 37 degrees C under a 5% CO2 atmosphere for 72 hours ChEMBL. 16161998
IC50 (functional) > 284 uM In vitro growth inhibitory activity against Trypanosoma cruzi in rat L-6 cells upon incubation at 37 degrees C in 5% CO2 atmosphere for 4 days ChEMBL. 16161998
IC50 (functional) > 289 uM In vitro cytotoxicity aganist rat skeletal myoblasts (L-6 cells) after 72 hours ChEMBL. 16161998
Ki (binding) > 1 mM Inhibitory constant against Leishmania major deoxyuridine 5'-triphosphate nucleotidohydrolase ChEMBL. 16161998
Ki (binding) > 1 mM Inhibitory constant against human deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in E. coli BL21 (DE3) cells ChEMBL. 16161998
Ki (binding) = 228 uM Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in E. coli BL21 (DE3) cells ChEMBL. 16161998
SI (binding) > 4 Selectivity index for Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase defined as (Ki Human)/(Ki P. falciparum) ChEMBL. 16161998

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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