Detailed information for compound 1173623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.304 | Formula: C17H15NO6
  • H donors: 2 H acceptors: 5 LogP: 3.3 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccccc1C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O
  • InChi: 1S/C17H15NO6/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(24-17)10-5-3-4-6-11(10)18(22)23/h3-6,13,20-21H,7H2,1-2H3
  • InChiKey: ZYAFWYNBHLBVBK-UHFFFAOYSA-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
Leishmania major developmentally regulated phosphoprotein-like protein 0.0777 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0777 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0734 0.9208 0.9004
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0777 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0777 1 1
Loa Loa (eye worm) hypothetical protein 0.0777 1 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0734 0.9208 0.9004
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0315 0.1534 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0777 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0777 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0777 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -6.16 % Antitumor activity against human HL60 cells ChEMBL. 20708932
Activity (functional) = 27.18 % Antitumor activity against human Bel7402 cells ChEMBL. 20708932
Activity (functional) = 29.04 % Antitumor activity against human KB cells ChEMBL. 20708932
Activity (functional) = 52 % Antitumor activity against human BGC823 cells ChEMBL. 20708932
EC50 (functional) > 5 uM Cytoprotectant activity against H2O2-induced injury in HUVEC cells ChEMBL. 20708932

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20708932

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.