Detailed information for compound 1804003

Basic information

Technical information
  • TDR Targets ID: 1804003
  • Name: N-tert-butyl-N'-hexanoyl-3,5-dimethylbenzohyd razide
  • MW: 318.454 | Formula: C19H30N2O2
  • H donors: 1 H acceptors: 2 LogP: 4.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
  • InChi: 1S/C19H30N2O2/c1-7-8-9-10-17(22)20-21(19(4,5)6)18(23)16-12-14(2)11-15(3)13-16/h11-13H,7-10H2,1-6H3,(H,20,22)
  • InChiKey: QEVLRKKDPFKKNL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-tert-butyl-N'-hexanoyl-3,5-dimethyl-benzohydrazide
  • N-tert-butyl-3,5-dimethyl-N'-(1-oxohexyl)benzohydrazide
  • N-tert-butyl-N'-caproyl-3,5-dimethyl-benzohydrazide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bombyx mori Ecdysone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
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 CMGC family protein kinase 0.0106 0.5091 1
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.5091 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0106 0.5091 0.5091
Echinococcus granulosus Pfam-B_8186 domain containing protein 0.0024 0.0617 0.0917
Echinococcus granulosus serine:threonine protein kinase NLK 0.0025 0.0667 0.0992
Echinococcus multilocularis dual specificity 0.0106 0.5091 0.757
Plasmodium falciparum MO15-related protein kinase 0.0025 0.0667 0.5
Brugia malayi hypothetical protein 0.0137 0.6726 0.6726
Echinococcus multilocularis serine:threonine protein kinase NLK 0.0025 0.0667 0.0992
Echinococcus granulosus dual specificity 0.0106 0.5091 0.757
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0025 0.0667 0.5
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0025 0.0667 0.5
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0106 0.5091 0.5091
Echinococcus granulosus Cell division cycle 2 protein kinase 0.0025 0.0667 0.0992
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0025 0.0667 0.0667
Entamoeba histolytica protein kinase domain containing protein 0.0025 0.0667 0.0111
Echinococcus granulosus serine:threonine protein kinase haspin 0.0137 0.6726 1
Schistosoma mansoni hypothetical protein 0.0024 0.0617 0.0917
Schistosoma mansoni hypothetical protein 0.0137 0.6726 1
Loa Loa (eye worm) hypothetical protein 0.0197 1 1
Loa Loa (eye worm) haspin protein kinase 0.0138 0.6775 0.6775
Entamoeba histolytica cell division protein kinase 2, putative 0.0025 0.0667 0.0111
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0106 0.5091 1
Echinococcus granulosus mitogen activated protein kinase 15 0.0025 0.0667 0.0992
Echinococcus granulosus cyclin dependent kinase 9 0.0025 0.0667 0.0992
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0137 0.6726 1
Echinococcus multilocularis dual specificity 0.0106 0.5091 0.757
Echinococcus multilocularis dual specificity 0.0106 0.5091 0.757
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0106 0.5091 1
Brugia malayi Cell division protein kinase 2 0.0025 0.0667 0.0667
Entamoeba histolytica protein kinase domain containing protein 0.0106 0.5091 1
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0667 0.0992
Echinococcus granulosus serine:threonine protein kinase haspin 0.0137 0.6726 1
Brugia malayi GSG2 0.0137 0.6726 0.6726
Echinococcus multilocularis cyclin dependent kinase 9 0.0025 0.0667 0.0992
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.5091 1
Schistosoma mansoni protein kinase 0.0025 0.0667 0.0992
Echinococcus granulosus serine:threonine protein kinase haspin 0.0137 0.6726 1
Schistosoma mansoni serine/threonine kinase 0.0025 0.0667 0.0992
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0106 0.5091 1
Echinococcus granulosus dual specificity 0.0106 0.5091 0.757
Entamoeba histolytica protein kinase, putative 0.0106 0.5091 1
Giardia lamblia Kinase, CMGC DYRK 0.0106 0.5091 1
Loa Loa (eye worm) haspin protein kinase 0.0137 0.6726 0.6726
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.5091 0.757
Brugia malayi cyclin-dependent kinase 7 homolog 0.0025 0.0667 0.0667
Loa Loa (eye worm) CMGC/CDK/CRK7 protein kinase 0.0025 0.0667 0.0667
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0137 0.6726 1
Echinococcus granulosus dual specificity 0.0106 0.5091 0.757
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.5091 1
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.0025 0.0667 0.0992
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0106 0.5091 0.5
Loa Loa (eye worm) haspin protein kinase 0.0137 0.6726 0.6726
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.5091 1
Onchocerca volvulus Bile acid receptor homolog 0.0197 1 1
Echinococcus multilocularis hypothetical protein 0.0024 0.0617 0.0917
Brugia malayi Protein kinase domain containing protein 0.0025 0.0667 0.0667
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.5091 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 4 Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
EC50 (binding) = 7.1 Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
Efficacy (binding) = 36 % Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells at 100 uM after 24 hr by luciferase reporter gene assay relative to 20-hydroxyecdysone ChEMBL. 20672340

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.