Detailed information for compound 208107

Basic information

Technical information
  • TDR Targets ID: 208107
  • Name: 7-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrim idin-1-yl]heptanoic acid
  • MW: 380.267 | Formula: C15H23Cl2N3O4
  • H donors: 2 H acceptors: 4 LogP: 1.83 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCN(c1cn(CCCCCCC(=O)O)c(=O)[nH]c1=O)CCCl
  • InChi: 1S/C15H23Cl2N3O4/c16-6-9-19(10-7-17)12-11-20(15(24)18-14(12)23)8-4-2-1-3-5-13(21)22/h11H,1-10H2,(H,21,22)(H,18,23,24)
  • InChiKey: RYFJCXZGUNPVNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[5-[bis(2-chloroethyl)amino]-2,4-dioxo-pyrimidin-1-yl]heptanoic acid
  • 7-[5-[bis(2-chloroethyl)amino]-2,4-dioxo-1-pyrimidinyl]heptanoic acid
  • 7-[5-[bis(2-chloroethyl)amino]-2,4-diketo-pyrimidin-1-yl]enanthic acid

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 hypothetical protein 0.0035 0.1286 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0583 0.5
Echinococcus multilocularis tar DNA binding protein 0.0061 0.3073 0.205
Entamoeba histolytica hypothetical protein 0.0035 0.1286 0.5
Loa Loa (eye worm) TAR-binding protein 0.0061 0.3073 0.405
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0583 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0583 0.5
Schistosoma mansoni hypothetical protein 0.0165 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3073 0.205
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.6732 1
Brugia malayi MH2 domain containing protein 0.0116 0.6732 1
Echinococcus granulosus tar DNA binding protein 0.0061 0.3073 0.205
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3073 0.205
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0583 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3073 0.205
Brugia malayi TAR-binding protein 0.0061 0.3073 0.4565
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0583 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.3073 0.405
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0583 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.3073 0.4565
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.6732 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0583 0.5
Leishmania major hypothetical protein, conserved 0.0024 0.0583 0.5
Brugia malayi hypothetical protein 0.0035 0.1286 0.1911
Entamoeba histolytica hypothetical protein 0.0035 0.1286 0.5
Brugia malayi hypothetical protein 0.0024 0.0583 0.0866
Entamoeba histolytica hypothetical protein 0.0035 0.1286 0.5
Loa Loa (eye worm) RNA binding protein 0.0061 0.3073 0.405
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3073 0.205
Echinococcus multilocularis geminin 0.0165 1 1
Brugia malayi RNA binding protein 0.0061 0.3073 0.4565
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3073 0.205
Schistosoma mansoni hypothetical protein 0.0165 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM In vitro antitumor activity against human chronic myeloid leukaemia K562 cell line ChEMBL. 12166936
IC50 (functional) > 100 uM In vitro antitumor activity against human chronic myeloid leukaemia K562 cell line ChEMBL. 12166936

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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