Detailed information for compound 1847847

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.306 | Formula: C14H19F3N2O5
  • H donors: 1 H acceptors: 2 LogP: 0.82 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCO[C@H]1C[C@@H](O[C@@H]1COCC)n1cc(c(=O)[nH]c1=O)C(F)(F)F
  • InChi: 1S/C14H19F3N2O5/c1-3-22-7-10-9(23-4-2)5-11(24-10)19-6-8(14(15,16)17)12(20)18-13(19)21/h6,9-11H,3-5,7H2,1-2H3,(H,18,20,21)/t9-,10+,11+/m0/s1
  • InChiKey: GKZRDPXWKKFDEH-HBNTYKKESA-N  

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis DNA topoisomerase II, putative 0.153 0.0945 0.5641
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 1.4732 1 1
Onchocerca volvulus 0.5448 0.3633 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.153 0.0945 0.2597
Schistosoma mansoni DNA topoisomerase II 0.153 0.0945 0.2602
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.153 0.0945 0.2602
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2592 0.1674 0.4604
Loa Loa (eye worm) hypothetical protein 0.153 0.0945 0.2597
Plasmodium vivax DNA topoisomerase II, putative 0.153 0.0945 0.0943
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.5448 0.3633 0.3631
Loa Loa (eye worm) thymidylate synthase 0.5448 0.3633 1
Trichomonas vaginalis conserved hypothetical protein 0.2592 0.1674 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.153 0.0945 0.2597
Echinococcus granulosus S adenosylmethionine synthase type 1 0.0155 0.0003 0.0007
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.5448 0.3633 0.3631
Schistosoma mansoni S-adenosylmethionine synthetase 0.0155 0.0003 0.0007
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.5448 0.3633 1
Plasmodium falciparum DNA topoisomerase 2 0.153 0.0945 0.0943
Trypanosoma cruzi DNA topoisomerase II, putative 0.153 0.0945 0.2597
Treponema pallidum DNA gyrase, subunit A (gyrA) 1.4732 1 1
Mycobacterium ulcerans DNA gyrase subunit A 1.4732 1 1
Entamoeba histolytica DNA topoisomerase II, putative 0.153 0.0945 1
Loa Loa (eye worm) hypothetical protein 0.153 0.0945 0.2597
Echinococcus multilocularis S adenosylmethionine synthase type 1 0.0155 0.0003 0.0007
Echinococcus multilocularis thymidylate synthase 0.5448 0.3633 1
Loa Loa (eye worm) TOPoisomerase family member 0.153 0.0945 0.2597
Mycobacterium ulcerans thymidylate synthase 0.5448 0.3633 0.3631
Giardia lamblia DNA topoisomerase II 0.153 0.0945 1
Plasmodium vivax DNA gyrase subunit A, putative 1.4732 1 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.7022 0.4713 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 1.4732 1 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 1.4732 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.5448 0.3633 1
Plasmodium falciparum DNA gyrase subunit A 1.4732 1 1
Brugia malayi hypothetical protein 0.2592 0.1674 0.4604
Trypanosoma brucei DNA topoisomerase ii 0.153 0.0945 0.2597
Leishmania major DNA topoisomerase ii 0.153 0.0945 0.2597
Brugia malayi Probable DNA topoisomerase II 0.153 0.0945 0.2597
Trypanosoma brucei DNA topoisomerase II beta, putative 0.153 0.0945 0.2597
Leishmania major mitochondrial DNA topoisomerase II 0.153 0.0945 0.2597
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.153 0.0945 0.2597
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.5448 0.3633 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.153 0.0945 0.2597
Echinococcus granulosus thymidylate synthase 0.5448 0.3633 1
Brugia malayi thymidylate synthase 0.5448 0.3633 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.153 0.0945 0.0943
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.5448 0.3633 0.2353
Leishmania major dihydrofolate reductase-thymidylate synthase 0.5448 0.3633 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.153 0.0945 0.2597
Brugia malayi DNA topoisomerase II, alpha isozyme 0.153 0.0945 0.2597
Echinococcus granulosus DNA topoisomerase 2 alpha 0.153 0.0945 0.2602
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.5448 0.3633 0.3631

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 25 mg kg-1 day-1 Antitumor activity against transplanted tumor sarcoma 180 expressed as effective dose. ChEMBL. 2521251

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

No literature references available for this target.

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