Detailed information for compound 337316

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.354 | Formula: C19H26Cl2N6O3--
  • H donors: 4 H acceptors: 6 LogP: 2.83 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(CCO)CCCCn1cnc2c1nc(Nc1ccccc1)nc2O.[Cl-].[Cl-]
  • InChi: 1S/C19H26N6O3.2ClH/c26-12-10-24(11-13-27)8-4-5-9-25-14-20-16-17(25)22-19(23-18(16)28)21-15-6-2-1-3-7-15;;/h1-3,6-7,14,26-27H,4-5,8-13H2,(H2,21,22,23,28);2*1H/p-2
  • InChiKey: PHZAZKZUILJQKA-UHFFFAOYSA-L  


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
Echinococcus multilocularis 0.0065 0.0836 0.1063
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0065 0.0847 0.5
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0065 0.0847 0.112
Echinococcus multilocularis e3 ubiquitin protein ligase siah1 0.0351 0.7567 0.9624
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0065 0.0847 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0065 0.0847 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0065 0.0847 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0069 0.0091
Brugia malayi Cytochrome P450 family protein 0.0032 0.0069 0.0091
Brugia malayi Ubiquitin ligase sia-1 0.0351 0.7567 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0065 0.0847 0.5
Leishmania major protein kinase, putative 0.0065 0.0847 0.5
Brugia malayi Protein kinase domain containing protein 0.0065 0.0847 0.112
Echinococcus granulosus hypothetical protein 0.0065 0.0836 0.1063
Loa Loa (eye worm) hypothetical protein 0.0065 0.0836 0.1104
Onchocerca volvulus 0.0053 0.0569 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0065 0.0847 0.1077
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0847 0.5
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0065 0.0847 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0569 0.0752
Plasmodium vivax serine/threonine kinase-1, putative 0.0065 0.0847 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0847 0.112
Echinococcus multilocularis tumor protein p63 0.0364 0.7863 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0065 0.0847 0.5
Schistosoma mansoni ubiquitin ligase sina (ec 6.3.2.-) (seven in absentia homolog)(smsina) 0.0351 0.7567 1
Echinococcus granulosus e3 ubiquitin protein ligase siah1 0.0351 0.7567 0.9624
Plasmodium falciparum protein serine/threonine kinase-1 0.0065 0.0847 0.5
Loa Loa (eye worm) hypothetical protein 0.0351 0.7567 1
Echinococcus granulosus tumor protein p63 0.0364 0.7863 1
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0847 0.112
Loa Loa (eye worm) hypothetical protein 0.0053 0.0569 0.0752
Leishmania major protein kinase, putative 0.0065 0.0847 0.5
Echinococcus granulosus dual specificity protein kinase clk2 0.0065 0.0847 0.1077

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.34 uM Inhibitory concentration against herpes simplex virus type 2 thymidine kinase ChEMBL. 15916444
IC50 (binding) = 5.2 uM Inhibitory concentration against herpes simplex virus type 1 thymidine kinase ChEMBL. 15916444

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.

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