Detailed information for compound 1847814

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.798 | Formula: C16H20ClN3O8
  • H donors: 1 H acceptors: 5 LogP: -0.57 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCc1cc(n(n1)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)COC(=O)C)C(=O)N
  • InChi: 1S/C16H20ClN3O8/c1-7(21)25-6-12-13(26-8(2)22)14(27-9(3)23)16(28-12)20-11(15(18)24)4-10(5-17)19-20/h4,12-14,16H,5-6H2,1-3H3,(H2,18,24)/t12-,13-,14-,16-/m1/s1
  • InChiKey: KGWYTUXPXXMEMT-IXYNUQLISA-N  

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
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.2706 1 0.5
Echinococcus granulosus kelch protein 10 0.0001 0 0.0001
Schistosoma mansoni hypothetical protein 0.0001 0 0.0001
Schistosoma mansoni hypothetical protein 0.0001 0 0.0001
Loa Loa (eye worm) macrophage migration inhibitory factor 0.2706 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0524 0.1935 1
Echinococcus multilocularis kelch protein 12 0.0001 0 0.0001
Plasmodium vivax macrophage migration inhibitory factor, putative 0.2706 1 0.5
Onchocerca volvulus 0.0001 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0524 0.1935 1
Trichomonas vaginalis conserved hypothetical protein 0.2706 1 0.5
Echinococcus granulosus kelch protein 3 0.0001 0 0.0001
Echinococcus multilocularis kelch protein 18 0.0001 0 0.0001
Brugia malayi hypothetical protein 0.0524 0.1935 0.1935
Echinococcus granulosus kelch protein 18 0.0001 0 0.0001
Plasmodium falciparum macrophage migration inhibitory factor 0.2706 1 0.5
Schistosoma mansoni hypothetical protein 0.0524 0.1935 1
Echinococcus multilocularis kelch ECH associated protein 1 0.0197 0.0728 0.3763
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1154 0.4265 0.4265
Schistosoma mansoni hypothetical protein 0.0001 0 0.0001
Leishmania major macrophage migration inhibitory factor-like protein 0.2706 1 0.5
Echinococcus granulosus kelch ECH associated protein 1 like 0.0197 0.0728 0.3763
Schistosoma mansoni hypothetical protein 0.0001 0 0.0001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0524 0.1935 1
Onchocerca volvulus 0.0001 0 0.5
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.2706 1 1
Echinococcus granulosus kelch protein 12 0.0001 0 0.0001
Schistosoma mansoni hypothetical protein 0.0001 0 0.0001
Echinococcus granulosus ectoderm neural cortex protein 1 0.0001 0 0.0001
Giardia lamblia Macrophage migration inhibitory factor 0.2706 1 0.5
Onchocerca volvulus 0.0001 0 0.5
Schistosoma mansoni hypothetical protein 0.0198 0.073 0.3774
Echinococcus multilocularis kelch ECH associated protein 1 0.0197 0.0728 0.3763
Echinococcus multilocularis kelch protein 3 0.0001 0 0.0001
Echinococcus granulosus kelch ECH associated protein 1 0.0197 0.0728 0.3763
Echinococcus multilocularis ectoderm neural cortex protein 1 0.0001 0 0.0001
Leishmania major macrophage migration inhibitory factor-like protein 0.2706 1 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1154 0.4265 0.4265
Echinococcus multilocularis Kelch repeat type 1 0.0198 0.073 0.3774
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.2706 1 0.5
Schistosoma mansoni hypothetical protein 0.0001 0 0.0001
Onchocerca volvulus 0.0001 0 0.5
Echinococcus multilocularis kelch protein 10 0.0001 0 0.0001
Schistosoma mansoni hypothetical protein 0.0001 0 0.0001
Echinococcus granulosus kelch ECH associated protein 1 like 0.0197 0.0728 0.3763

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 26 ug ml-1 Cytostatic activity against HeLa cells ChEMBL. 7392032

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.

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