Detailed information for compound 1642018

Basic information

Technical information
  • TDR Targets ID: 1642018
  • Name: (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)met hylidene]-6-[(3-ethoxyphenyl)methylidene]pipe razine-2,5-dione
  • MW: 380.44 | Formula: C21H24N4O3
  • H donors: 3 H acceptors: 3 LogP: 3.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cccc(c1)/C=c/1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)/[nH]c1=O
  • InChi: 1S/C21H24N4O3/c1-5-28-14-8-6-7-13(9-14)10-16-19(26)25-17(20(27)24-16)11-15-18(21(2,3)4)23-12-22-15/h6-12H,5H2,1-4H3,(H,22,23)(H,24,27)(H,25,26)/b16-10-,17-11-
  • InChiKey: KMBMIRCZZVJGGK-APGQMXJTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylene]-6-[(3-ethoxyphenyl)methylene]piperazine-2,5-dione
  • (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylene]-6-(3-ethoxybenzylidene)piperazine-2,5-quinone

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
Mycobacterium tuberculosis Two component sensor kinase MprB 0.002 0 0.5
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0127 0.3113 0.3113
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0365 1 1
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.002 0 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.002 0 0.5
Trichomonas vaginalis receptor histidine kinase, putative 0.002 0 0.5
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.002 0 0.5
Entamoeba histolytica heat shock protein 90, putative 0.002 0 0.5
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.002 0 0.5
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.002 0 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.002 0 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.002 0 0.5
Entamoeba histolytica heat shock protein 90, putative 0.002 0 0.5
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.002 0 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.002 0 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.002 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.002 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0344 0.9411 0.9411
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.002 0 0.5
Plasmodium falciparum DNA topoisomerase 2 0.002 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0365 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.002 0 0.5
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.002 0 0.5
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.002 0 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0148 0.3702 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.002 0 0.5
Mycobacterium tuberculosis Two component sensor kinase [second part] 0.002 0 0.5
Plasmodium falciparum heat shock protein 90 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.002 0 0.5
Giardia lamblia Heat shock protein HSP 90-alpha 0.002 0 0.5
Mycobacterium ulcerans two component sensor kinase MprB 0.002 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.002 0 0.5
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0127 0.3113 0.8409
Mycobacterium leprae Probable two-component sensor kinase 0.002 0 0.5
Plasmodium vivax endoplasmin, putative 0.002 0 0.5
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.002 0 0.5
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.002 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.002 0 0.5
Giardia lamblia Pms1-like protein 0.002 0 0.5
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0127 0.3113 0.3113
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.002 0 0.5
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.002 0 0.5
Mycobacterium ulcerans putative regultory protein 0.002 0 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.002 0 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.002 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0365 1 1
Plasmodium falciparum endoplasmin, putative 0.002 0 0.5
Mycobacterium tuberculosis Probable two component sensor kinase 0.002 0 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0365 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0365 1 1
Mycobacterium tuberculosis Conserved protein 0.002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.002 0 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.002 0 0.5
Trichomonas vaginalis sensor histidine kinase, putative 0.002 0 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.002 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.002 0 0.5
Mycobacterium ulcerans two component regulator - sensor kinase 0.002 0 0.5
Mycobacterium tuberculosis Possible two component sensor kinase 0.002 0 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.0365 1 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.002 0 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.002 0 0.5
Mycobacterium tuberculosis Probable sensor protein KdpD 0.002 0 0.5
Treponema pallidum chemotaxis histidine kinase (cheA) 0.002 0 0.5
Trichomonas vaginalis receptor histidine kinase, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0127 0.3113 0.3113
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.002 0 0.5
Mycobacterium leprae Probable two component sensor kinase MprB 0.002 0 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0365 1 1
Trichomonas vaginalis endoplasmin, putative 0.002 0 0.5
Plasmodium vivax heat shock protein 86, putative 0.002 0 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.002 0 0.5
Plasmodium falciparum DNA gyrase subunit B 0.002 0 0.5
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.002 0 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.002 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0344 0.9411 0.9411
Plasmodium vivax DNA gyrase subunit B, putative 0.002 0 0.5
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.002 0 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.002 0 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 45.9 nM Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplate fluorometer analysis ChEMBL. 22185476

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22185476

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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