Detailed information for compound 116163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.606 | Formula: C26H40N2O5
  • H donors: 0 H acceptors: 3 LogP: 4.75 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCOC(=O)CCN1CCC(CC1)(C(=O)OC)N(c1ccccc1)C(=O)CC
  • InChi: 1S/C26H40N2O5/c1-4-6-7-8-12-21-33-24(30)15-18-27-19-16-26(17-20-27,25(31)32-3)28(23(29)5-2)22-13-10-9-11-14-22/h9-11,13-14H,4-8,12,15-21H2,1-3H3
  • InChiKey: UVXPHFAFCKZUDM-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
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0001 0.0005
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0057 0.0196
Loa Loa (eye worm) hypoxia-induced factor 1 0.0145 0.1696 0.5606
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0049 0.0441 0.2587
Schistosoma mansoni nuclear hormone receptor 0.002 0.0057 0.0196
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0057 0.0188
Schistosoma mansoni coup transcription factor 0.002 0.0057 0.0196
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0566 0.3322
Loa Loa (eye worm) hypothetical protein 0.0144 0.1681 0.5557
Echinococcus multilocularis epidermal growth factor receptor 0.0109 0.1215 0.1215
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0057 0.0188
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0057 0.0188
Onchocerca volvulus Huntingtin homolog 0.0118 0.1343 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0255 0.0852
Echinococcus granulosus single minded 2 0.0035 0.0256 0.0854
Loa Loa (eye worm) hypothetical protein 0.0228 0.2776 0.9177
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.1304 0.431
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0542 0.1865
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0001 0.0001
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0256 0.0256
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0057 0.019
Echinococcus multilocularis insulin receptor 0.0239 0.2908 0.2908
Loa Loa (eye worm) hypothetical protein 0.002 0.0057 0.0188
Toxoplasma gondii DNA topoisomerase I, putative 0.0195 0.2343 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0573 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0057 0.0188
Echinococcus granulosus insulin receptor 0.0239 0.2908 0.9715
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0001 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0057 0.0188
Loa Loa (eye worm) hypothetical protein 0.002 0.0057 0.0188
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0566 0.1947
Brugia malayi hypothetical protein 0.0118 0.1343 0.444
Leishmania major DNA topoisomerase type IB small subunit 0.0049 0.0441 0.2587
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0294 0.1255
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0566 0.9888
Echinococcus granulosus muscleblind protein 0.0144 0.1681 0.5616
Onchocerca volvulus 0.0035 0.0256 0.1544
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0573 0.1893
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0339 0.1132
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0566 0.9798
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0015 0.0001 0.0009
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0057 0.0188
Loa Loa (eye worm) hypothetical protein 0.002 0.0057 0.0188
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0109 0.1215 0.406
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0566 0.9798
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0057 0.0188
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0057 0.0196
Brugia malayi DNA topoisomerase I 0.0195 0.2343 0.7745
Onchocerca volvulus 0.0047 0.0409 0.2739
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0057 0.0196
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0057 0.0196
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0057 0.0188
Plasmodium vivax topoisomerase I, putative 0.0195 0.2343 1
Schistosoma mansoni single-minded 0.0047 0.0415 0.1425
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0057 0.0057
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0057 0.0188
Schistosoma mansoni jumonji domain containing protein 0.0057 0.0542 0.1865
Schistosoma mansoni DNA topoisomerase type I 0.0195 0.2343 0.8057
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0057 0.019
Echinococcus granulosus epidermal growth factor receptor 0.0109 0.1215 0.406
Loa Loa (eye worm) hypothetical protein 0.0248 0.3026 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0001 0.0009
Brugia malayi jmjC domain containing protein 0.0057 0.0542 0.1793
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0339 0.1446
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0146 0.1705 1
Leishmania major DNA topoisomerase IB, large subunit 0.0146 0.1705 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.1574 0.5259
Brugia malayi nuclear receptor NHR-88 0.002 0.0057 0.0188
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0057 0.0196
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0001 0.0005
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.2776 0.2776
Brugia malayi isocitrate dehydrogenase 0.0015 0.0001 0.0005
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0339 0.1446
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0015 0.0001 0.0006
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0015 0.0001 0.0006
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0057 0.0057
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0057 0.019
Echinococcus multilocularis epidermal growth factor receptor 0.0109 0.1215 0.1215
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0339 0.5
Loa Loa (eye worm) DNA topoisomerase I 0.0195 0.2343 0.7745
Brugia malayi ecdysteroid receptor 0.002 0.0057 0.0188
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0001 0.0005
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0001 0.0005
Schistosoma mansoni tyrosine kinase 0.0109 0.1215 0.4179
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0057 0.0057
Brugia malayi steroid hormone receptor 0.002 0.0057 0.0188
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0.0001 0.0009
Echinococcus granulosus epidermal growth factor receptor 0.0109 0.1215 0.406
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0057 0.0196
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.0542 0.1812
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.1625 0.5372
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0542 0.1865
Schistosoma mansoni tyrosine kinase 0.0239 0.2908 1
Echinococcus multilocularis DNA topoisomerase 1 0.0195 0.2343 0.2343
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0245 0.2994 1
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0256 0.0845
Brugia malayi Furin-like cysteine rich region family protein 0.0109 0.1215 0.4017
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0476 0.1572
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0001 0.0001
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0057 0.0188
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0057 0.0188
Brugia malayi photoreceptor-specific nuclear receptor 0.0248 0.3026 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0057 0.019
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0049 0.0441 0.2587
Brugia malayi hypothetical protein 0.0035 0.0255 0.0843
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.2776 0.9275
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0057 0.0057
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0001 0.0006
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0057 0.0057
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0294 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.1304 0.431
Schistosoma mansoni tyrosine kinase 0.0107 0.119 0.4093
Schistosoma mansoni tyrosine kinase 0.0109 0.1215 0.4179
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0057 0.0188
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0409 0.1353
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0057 0.0188
Brugia malayi hypothetical protein 0.0158 0.1855 0.6132
Schistosoma mansoni hypothetical protein 0.0047 0.0409 0.1407
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0057 0.0057
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0146 0.1705 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0415 0.1425
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0566 0.0566
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0566 0.2417
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0057 0.0057
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.0542 0.0542
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0057 0.0188
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0573 1
Echinococcus multilocularis 0.0031 0.0209 0.0209
Onchocerca volvulus Huntingtin homolog 0.0118 0.1343 1
Loa Loa (eye worm) acetyltransferase 0.014 0.1625 0.5372
Loa Loa (eye worm) hypothetical protein 0.0118 0.1343 0.444
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0001 0.0001
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0057 0.0196
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0573 0.1969
Loa Loa (eye worm) hypothetical protein 0.0118 0.1343 0.444
Loa Loa (eye worm) TK/EGFR protein kinase 0.0109 0.1215 0.4017
Schistosoma mansoni tyrosine kinase 0.0107 0.119 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0057 0.0188
Echinococcus multilocularis muscleblind protein 1 0.0144 0.1681 0.1681
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0001 0.0009
Brugia malayi nuclear hormone receptor 0.002 0.0057 0.0188
Brugia malayi hypothetical protein 0.0228 0.2776 0.9177
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0057 0.0188
Brugia malayi PAS domain containing protein 0.0047 0.0415 0.137
Schistosoma mansoni thyroid hormone receptor 0.002 0.0057 0.0196
Loa Loa (eye worm) hypothetical protein 0.0158 0.1855 0.6132
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0057 0.0188
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0573 0.3359
Echinococcus multilocularis muscleblind protein 0.0144 0.1681 0.1681
Echinococcus granulosus FTZ F1 alpha 0.002 0.0057 0.019
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0566 0.1892
Schistosoma mansoni thyroid hormone receptor 0.002 0.0057 0.0196
Brugia malayi Muscleblind-like protein 0.0144 0.1681 0.5557
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0057 0.0057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.002 0.0057 0.0188
Loa Loa (eye worm) hypothetical protein 0.002 0.0057 0.0188
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0057 0.0188
Loa Loa (eye worm) TK/INSR protein kinase 0.0239 0.2908 0.9613
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0566 0.9798
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0573 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0057 0.0188
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0245 0.2994 0.2994
Schistosoma mansoni tyrosine kinase 0.0107 0.119 0.4093
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0339 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0146 0.1705 0.5862
Brugia malayi MH2 domain containing protein 0.0115 0.1304 0.431
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0057 0.0188
Schistosoma mansoni tyrosine kinase 0.0239 0.2908 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.0542 0.0542
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.1625 0.5589
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0057 0.019
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0573 0.0573
Schistosoma mansoni hypothetical protein 0.0035 0.0255 0.0877
Schistosoma mansoni DNA topoisomerase type I 0.0146 0.1705 0.5862
Brugia malayi hypoxia-induced factor 1 0.0145 0.1696 0.5606
Loa Loa (eye worm) hypothetical protein 0.0144 0.1681 0.5557
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0057 0.019
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0057 0.0188
Echinococcus granulosus DNA topoisomerase 1 0.0195 0.2343 0.7828
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0255 0.0255
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0001 0.0009
Loa Loa (eye worm) hypothetical protein 0.002 0.0057 0.0188
Schistosoma mansoni tyrosine kinase 0.0109 0.1215 0.4179
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0573 0.1913
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0057 0.0057
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0566 0.1947
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0057 0.019
Plasmodium falciparum topoisomerase I 0.0195 0.2343 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.0409 0.1407
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0001 0.0001
Echinococcus granulosus lysine specific demethylase 5A 0.0057 0.0542 0.1812
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0255 0.0877
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.002 0.0057 0.0188
Loa Loa (eye worm) hypothetical protein 0.013 0.1496 0.4944
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0057 0.0196
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0339 0.1446
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0057 0.0188
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0294 1
Brugia malayi Protein kinase domain containing protein 0.0132 0.1521 0.5026
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0057 0.0196
Brugia malayi jmjC domain containing protein 0.0057 0.0542 0.1793
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.0542 0.1793
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0057 0.019
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0057 0.0188
Brugia malayi Protein kinase domain containing protein 0.0239 0.2908 0.9613

Activities

Activity type Activity value Assay description Source Reference
Duration (functional) = 10 min Duration of analgesic effect calculated using in vivo rat tail withdrawal assay. ChEMBL. 2066993
EC50 (functional) = 0.000000042 M Inhibition of electrically evoked contraction in guinea pig ileum determined in vitro ChEMBL. 2066993
ED50 (functional) = 1.7 mg kg-1 Analgesic effect calculated using in vivo rat tail withdrawal assay. ChEMBL. 2066993
T1/2 (ADMET) = 154 min Plasma half-life of drug (human metabolism) ChEMBL. 2066993
T1/2 (ADMET) = 154 min Plasma half-life of drug (human metabolism) ChEMBL. 2066993

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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