Detailed information for compound 279050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.281 | Formula: C12H18N2O7
  • H donors: 4 H acceptors: 5 LogP: -1.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O)O
  • InChi: 1S/C12H18N2O7/c1-20-5-8(17)6-3-14(12(19)13-11(6)18)10-2-7(16)9(4-15)21-10/h3,7-10,15-17H,2,4-5H2,1H3,(H,13,18,19)
  • InChiKey: YUUTWAZLLSLQNG-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
Echinococcus multilocularis nuclear factor of activated T cells 5 0.1207 0.8761 0.8761
Brugia malayi Protein kinase domain containing protein 0.0127 0.0099 0.0099
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1362 1 0.5
Echinococcus granulosus jun protein 0.0354 0.1921 0.1921
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1362 1 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1362 1 0.5
Echinococcus multilocularis Ankyrin 0.0115 0.0004 0.0004
Echinococcus granulosus mitogen activated protein kinase 0.1362 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1362 1 0.5
Brugia malayi Uncoordinated protein 44 0.0114 0.000000053205 0.000000053205
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0354 0.1921 0.1921
Echinococcus multilocularis mitogen activated protein kinase 3 0.1362 1 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0114 0.000000053205 0.000000053205
Brugia malayi hypothetical protein 0.0278 0.1311 0.1311
Giardia lamblia Kinase, CMGC MAPK 0.1362 1 0.5
Echinococcus multilocularis jun protein 0.0354 0.1921 0.1921
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0354 0.1921 0.1921
Loa Loa (eye worm) hypothetical protein 0.0344 0.1843 0.1843
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1362 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1362 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1362 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1362 1 0.5
Echinococcus granulosus Ankyrin 0.0115 0.0004 0.0004
Trypanosoma brucei protein kinase, putative 0.1362 1 0.5
Brugia malayi Death domain containing protein 0.0114 0.000000053205 0.000000053205
Trichomonas vaginalis CMGC family protein kinase 0.1362 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1362 1 0.5
Brugia malayi bZIP transcription factor family protein 0.0354 0.1921 0.1921
Schistosoma mansoni ankyrin 23/unc44 0.0114 0.000000053205 0.000000053205
Schistosoma mansoni hypothetical protein 0.0288 0.1389 0.1389
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1362 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.0004 0.0004
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0115 0.0004 0.0004
Schistosoma mansoni jun-related protein 0.0288 0.1389 0.1389
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0114 0.000000053205 0.000000053205
Echinococcus granulosus nuclear factor of activated T cells 5 0.1207 0.8761 0.8761
Echinococcus multilocularis mitogen activated protein kinase 0.1362 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.1362 1 1
Onchocerca volvulus 0.0278 0.1311 1
Trichomonas vaginalis CMGC family protein kinase 0.1362 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1362 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1362 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 12 ug ml-1 In vitro cytotoxicity was determined against L1210 leukemia cell from mouse. ChEMBL. 2299637
ID50 (functional) > 10 ug ml-1 Dose to inhibit plaque formation in vero cells infected with herpes simplex virus type1(HSV-1,strainJLJ) was determined ChEMBL. 2299637
Ki (functional) = 0.61 mM Inhibition constant was determined for the facilitated transport of [3N]-thymidine by murine erythrocyte NBMPR-sensitive nucleoside transporter. ChEMBL. 2299637
Survival (functional) = 37 % Percent survival of L1210 cells in suspension was determined after a dose of 10 microg/mL in mouse ChEMBL. 2299637
T/C (functional) = 103 % In vivo cytotoxicity was determined against P388 mouse leukemia cells expressed as % treated/control ChEMBL. 2299637

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

1 literature reference was collected for this gene.

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