Detailed information for compound 1803474

Basic information

Technical information
  • TDR Targets ID: 1803474
  • Name: N-tert-butyl-2-chloro-N'-(2-fluorobenzoyl)ben zohydrazide
  • MW: 348.799 | Formula: C18H18ClFN2O2
  • H donors: 1 H acceptors: 2 LogP: 4.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1C(=O)NN(C(C)(C)C)C(=O)c1ccccc1Cl
  • InChi: 1S/C18H18ClFN2O2/c1-18(2,3)22(17(24)12-8-4-6-10-14(12)19)21-16(23)13-9-5-7-11-15(13)20/h4-11H,1-3H3,(H,21,23)
  • InChiKey: IDPSJFMXNSAMMF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-tert-butyl-2-chloro-N'-[(2-fluorophenyl)-oxomethyl]benzohydrazide
  • N-tert-butyl-2-chloro-N'-(2-fluorophenyl)carbonyl-benzohydrazide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Spodoptera littoralis Ecdysone receptor Starlite/ChEMBL References
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
Onchocerca volvulus Bile acid receptor homolog 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis ecdysone induced protein 78C Ecdysone receptor   585 aa 476 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Loa Loa (eye worm) hypothetical protein 0.0395 0.9389 0.9389
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0419 1 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0419 1 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0419 1 1
Brugia malayi ecdysteroid receptor 0.0395 0.9389 0.9389
Trypanosoma cruzi UDP-galactopyranose mutase 0.0419 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0419 1 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0419 1 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0419 1 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0419 1 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0419 1 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0419 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0419 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0419 1 0.5
Schistosoma mansoni amine oxidase 0.0419 1 1
Toxoplasma gondii histone lysine-specific demethylase 0.0419 1 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0419 1 1
Leishmania major UDP-galactopyranose mutase 0.0419 1 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0419 1 1
Brugia malayi hypothetical protein 0.0419 1 1
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Mycobacterium ulcerans dehydrogenase 0.0419 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Onchocerca volvulus 0.0419 1 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0419 1 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0419 1 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0419 1 1
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0419 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0395 0.9389 0.9389
Mycobacterium ulcerans monoamine oxidase 0.0419 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.0419 1 0.5
Schistosoma mansoni amine oxidase 0.0419 1 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0419 1 0.5
Echinococcus multilocularis 0.0419 1 1
Plasmodium vivax hypothetical protein, conserved 0.0419 1 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0419 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0419 1 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0419 1 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0419 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 4.47 Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
EC50 (binding) = 6.54 Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20069627
EC50 (binding) = 6.84 Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20069627
EC50 (binding) = 7.29 Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
Efficacy (binding) = 73 % 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
Efficacy (binding) = 93 % Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay relative to tebufenozide ChEMBL. 20069627
Efficacy (binding) = 105 % Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay relative to tebufenozide ChEMBL. 20069627
Inhibition (binding) = 5.9 % 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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