Detailed information for compound 1809029

Basic information

Technical information
  • TDR Targets ID: 1809029
  • Name: N-tert-butyl-N'-(3-methoxybenzoyl)-3,5-dimeth ylbenzohydrazide
  • MW: 354.443 | Formula: C21H26N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
  • InChi: 1S/C21H26N2O3/c1-14-10-15(2)12-17(11-14)20(25)23(21(3,4)5)22-19(24)16-8-7-9-18(13-16)26-6/h7-13H,1-6H3,(H,22,24)
  • InChiKey: WMVHARKWMABWRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-tert-butyl-N'-(3-methoxybenzoyl)-3,5-dimethyl-benzohydrazide
  • N-tert-butyl-N'-[(3-methoxyphenyl)-oxomethyl]-3,5-dimethylbenzohydrazide
  • N-tert-butyl-N'-(3-methoxyphenyl)carbonyl-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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Brugia malayi ecdysteroid receptor 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
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1177 0.6803 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1626 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0619 0.2839 0.2839
Schistosoma mansoni acetyl-CoA carboxylase 0.1626 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0619 0.2839 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0277 0.0405 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0619 0.2839 0.2839
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0619 0.2839 0.2839
Leishmania major carboxylase, putative 0.0619 0.2839 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0619 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0619 0.2839 0.5074
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0619 0.2839 0.5074
Schistosoma mansoni pyruvate carboxylase 0.0619 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0619 0.2839 0.2839
Trypanosoma brucei unspecified product 0.0407 0.1329 0.1329
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0619 0.2839 1
Trypanosoma brucei acetyl-CoA carboxylase 0.1626 1 1
Chlamydia trachomatis biotin carboxylase 0.0562 0.2433 1
Mycobacterium ulcerans pyruvate carboxylase 0.0619 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0619 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0619 0.2839 0.2839
Brugia malayi Carboxyl transferase domain containing protein 0.1569 0.9595 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0277 0.0405 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.1626 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1626 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1177 0.6803 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1626 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0619 0.2839 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.1007 0.5594 1
Toxoplasma gondii pyruvate carboxylase 0.0619 0.2839 0.2839
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0619 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1569 0.9595 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0619 0.2839 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0619 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0619 0.2839 0.2839

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 4.34 Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
EC50 (binding) = 7.18 Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
Efficacy (binding) = 60 % 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
IC50 (binding) = 58.1 uM Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins ChEMBL. 27262425
Inhibition (binding) = 34.2 % Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side at 30 uM preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins ChEMBL. 27262425

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

2 literature references were collected for this gene.

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