Detailed information for compound 1037782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.395 | Formula: C21H21NO5
  • H donors: 1 H acceptors: 3 LogP: 3.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc(OCCCN2CCOCC2)cc2c1C(=O)c1c(C2=O)cccc1
  • InChi: 1S/C21H21NO5/c23-18-13-14(27-9-3-6-22-7-10-26-11-8-22)12-17-19(18)21(25)16-5-2-1-4-15(16)20(17)24/h1-2,4-5,12-13,23H,3,6-11H2
  • InChiKey: CBCXUHWFHZROSL-UHFFFAOYSA-N  


Substructure search Similarity search

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
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1575 0.1157
Entamoeba histolytica hypothetical protein 0.004 0.0766 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.028 0.1186
Schistosoma mansoni tar DNA-binding protein 0.0196 0.533 0.5098
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0106 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.028 0.1186
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.028 0.1186
Onchocerca volvulus 0.003 0.0472 0.2316
Schistosoma mansoni hypothetical protein 0.004 0.0766 0.0309
Onchocerca volvulus 0.0052 0.1108 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0106 0.5
Schistosoma mansoni hypothetical protein 0.0355 1 1
Echinococcus granulosus intermediate filament protein 0.003 0.0472 0.0457
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.1108 0.15
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0196 0.533 0.7582
Echinococcus multilocularis lamin dm0 0.003 0.0472 0.0457
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.028 0.1186
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.028 0.5
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0766 0.0309
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0063 0.0089
Loa Loa (eye worm) hypothetical protein 0.0018 0.0106 0.0151
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.028 0.1186
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0766 0.0751
Brugia malayi AMP-binding enzyme family protein 0.0024 0.028 0.0312
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.1575 0.1561
Schistosoma mansoni survival motor neuron protein 0.0052 0.1108 0.0668
Loa Loa (eye worm) hypothetical protein 0.0015 0.0016 0.0023
Loa Loa (eye worm) RNA binding protein 0.0196 0.533 0.7582
Brugia malayi hypothetical protein 0.004 0.0766 0.101
Echinococcus multilocularis survival motor neuron protein 1 0.0254 0.703 0.7025
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1575 1
Brugia malayi RNA recognition motif domain containing protein 0.0196 0.533 0.756
Echinococcus multilocularis lamin 0.003 0.0472 0.0457
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.028 0.1186
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.028 0.1186
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.028 0.1352
Echinococcus granulosus tar DNA binding protein 0.0196 0.533 0.5322
Schistosoma mansoni hypothetical protein 0.0052 0.1108 0.0668
Brugia malayi hypothetical protein 0.0254 0.703 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.1575 0.1561
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0766 0.0751
Schistosoma mansoni tar DNA-binding protein 0.0196 0.533 0.5098
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1575 1
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.1575 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0106 0.0151
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0106 0.0188
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.028 0.1186
Loa Loa (eye worm) hypothetical protein 0.0018 0.0106 0.0151
Echinococcus granulosus lamin dm0 0.003 0.0472 0.0457
Echinococcus multilocularis musashi 0.003 0.0472 0.0457
Entamoeba histolytica hypothetical protein 0.004 0.0766 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1575 1
Entamoeba histolytica hypothetical protein 0.004 0.0766 1
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.3454 0.4913
Loa Loa (eye worm) hypothetical protein 0.0018 0.0106 0.0151
Schistosoma mansoni tar DNA-binding protein 0.0196 0.533 0.5098
Brugia malayi TAR-binding protein 0.0196 0.533 0.756
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.028 0.1352
Loa Loa (eye worm) hypothetical protein 0.003 0.0472 0.0671
Entamoeba histolytica hypothetical protein 0.004 0.0766 1
Brugia malayi intermediate filament protein 0.003 0.0472 0.0587
Brugia malayi AMP-binding enzyme family protein 0.0024 0.028 0.0312
Loa Loa (eye worm) hypothetical protein 0.0024 0.028 0.0399
Schistosoma mansoni hypothetical protein 0.0355 1 1
Schistosoma mansoni tar DNA-binding protein 0.0196 0.533 0.5098
Brugia malayi AMP-binding enzyme family protein 0.0024 0.028 0.0312
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.1575 1
Echinococcus granulosus lamin 0.003 0.0472 0.0457
Brugia malayi MH2 domain containing protein 0.0132 0.3454 0.4867
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.1575 1
Echinococcus multilocularis tar DNA binding protein 0.0196 0.533 0.5322
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.3454 0.4913
Loa Loa (eye worm) hypothetical protein 0.0024 0.028 0.0399
Loa Loa (eye worm) hypothetical protein 0.0254 0.703 1
Schistosoma mansoni tar DNA-binding protein 0.0196 0.533 0.5098
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0472 0.0587
Echinococcus multilocularis geminin 0.0355 1 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.0472 0.0671
Loa Loa (eye worm) hypothetical protein 0.003 0.0456 0.0648
Onchocerca volvulus 0.003 0.0472 0.2316
Loa Loa (eye worm) hypothetical protein 0.0024 0.028 0.0399
Echinococcus granulosus survival motor neuron protein 1 0.0254 0.703 0.7025
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0106 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0472 0.0671
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.028 0.5
Loa Loa (eye worm) TAR-binding protein 0.0196 0.533 0.7582
Brugia malayi RNA binding protein 0.0196 0.533 0.756
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1575 0.1157
Loa Loa (eye worm) hypothetical protein 0.0018 0.0106 0.0151

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 17.73 uM Cytotoxicity against human PC3 cells after 72 hrs by MTT assay ChEMBL. 21852140

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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