Detailed information for compound 1032313

Basic information

Technical information
  • TDR Targets ID: 1032313
  • Name: 2-anilino-9-[4-(bis(2-hydroxyethyl)amino)buty l]-3H-purin-6-one dihydrochloride
  • MW: 459.37 | Formula: C19H28Cl2N6O3
  • 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
  • InChiKey: PHZAZKZUILJQKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9-[4-(bis(2-hydroxyethyl)amino)butyl]-2-phenylazanyl-3H-purin-6-one dihydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human herpesvirus 2 Thymidine kinase Starlite/ChEMBL References
Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) Thymidine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Deoxynucleoside kinase Get druggable targets OG5_131626 All targets in OG5_131626
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
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0569 0.0752
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0065 0.0847 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0065 0.0847 0.5
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0065 0.0847 0.112
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0847 0.112
Echinococcus multilocularis 0.0065 0.0836 0.1063
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0069 0.0091
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0065 0.0847 0.5
Plasmodium falciparum protein serine/threonine kinase-1 0.0065 0.0847 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0065 0.0847 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0836 0.1104
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0065 0.0847 0.5
Leishmania major protein kinase, putative 0.0065 0.0847 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0569 0.0752
Echinococcus granulosus tumor protein p63 0.0364 0.7863 1
Onchocerca volvulus 0.0053 0.0569 1
Echinococcus granulosus hypothetical protein 0.0065 0.0836 0.1063
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0847 0.5
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0065 0.0847 0.5
Loa Loa (eye worm) hypothetical protein 0.0351 0.7567 1
Echinococcus multilocularis tumor protein p63 0.0364 0.7863 1
Brugia malayi Ubiquitin ligase sia-1 0.0351 0.7567 1
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0847 0.112
Echinococcus granulosus e3 ubiquitin protein ligase siah1 0.0351 0.7567 0.9624
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0065 0.0847 0.5
Plasmodium vivax serine/threonine kinase-1, putative 0.0065 0.0847 0.5
Echinococcus multilocularis e3 ubiquitin protein ligase siah1 0.0351 0.7567 0.9624
Brugia malayi Protein kinase domain containing protein 0.0065 0.0847 0.112
Echinococcus multilocularis dual specificity protein kinase clk2 0.0065 0.0847 0.1077
Echinococcus granulosus dual specificity protein kinase clk2 0.0065 0.0847 0.1077
Leishmania major protein kinase, 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
Brugia malayi Cytochrome P450 family protein 0.0032 0.0069 0.0091

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

No literature references available for this target.

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