Detailed information for compound 274332

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.189 | Formula: C13H17IN2O5
  • H donors: 2 H acceptors: 4 LogP: -0.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ICC(=O)CCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C13H17IN2O5/c1-7-6-16(13(20)15-12(7)19)11-4-9(18)10(21-11)3-2-8(17)5-14/h6,9-11,18H,2-5H2,1H3,(H,15,19,20)
  • InChiKey: FOSBITWDJIERJS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0766 0.5 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0766 0.5 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0766 0.5 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0766 0.5 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0766 0.5 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0766 0.5 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0766 0.5 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0766 0.5 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0766 0.5 0.5
Onchocerca volvulus 0.0766 0.5 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0766 0.5 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0766 0.5 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0766 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
I50 (functional) = 17 uM Concentration of the compound that produces 50 % inhibition of cloning of H.Ep.-2 cells in suspension culture, over a 12-day period ChEMBL. 6716405
I50 (functional) = 20 uM Concentration of the compound that produces 50 % inhibition of proliferation of L1210 cells in suspension culture in 48 h, ChEMBL. 6716405
IC50 (functional) = 17 uM Concentration of the compound that produces 50 % inhibition of cloning of H.Ep.-2 cells in suspension culture, over a 12-day period ChEMBL. 6716405
IC50 (functional) = 20 uM Concentration of the compound that produces 50 % inhibition of proliferation of L1210 cells in suspension culture in 48 h, ChEMBL. 6716405
ILS (functional) = 16 % Activity of the compound against P388 leukemia was determined in vivo. The percent increase in life span at a compound dose of 25 mg/kg. ChEMBL. 6716405
ILS (functional) = 16 % Activity of the compound against P388 leukemia was determined in vivo. The percent increase in life span at a compound dose of 25 mg/kg. ChEMBL. 6716405
Ratio (functional) = 16 Ratio of the cytotoxic concentrations (I50''s) of the compound against H.Ep.-2 and L1210 cells. ChEMBL. 6716405
T1/2 (ADMET) = 4 hr Half-life period determined in water at room temperature. ChEMBL. 6716405

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 6716405

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.

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