Detailed information for compound 206622

Basic information

Technical information
  • TDR Targets ID: 206622
  • Name: 2-[9-(2,4-dichlorophenyl)nonylsulfanylmethyl] -2-hydroxybutanedioic acid
  • MW: 451.404 | Formula: C20H28Cl2O5S
  • H donors: 3 H acceptors: 5 LogP: 5.77 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)CCCCCCCCCSCC(C(=O)O)(CC(=O)O)O
  • InChi: 1S/C20H28Cl2O5S/c21-16-10-9-15(17(22)12-16)8-6-4-2-1-3-5-7-11-28-14-20(27,19(25)26)13-18(23)24/h9-10,12,27H,1-8,11,13-14H2,(H,23,24)(H,25,26)
  • InChiKey: UYKQRGWJWWBDAJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[9-(2,4-dichlorophenyl)nonylsulfanylmethyl]-2-hydroxy-butanedioic acid
  • 2-[[9-(2,4-dichlorophenyl)nonylthio]methyl]-2-hydroxybutanedioic acid
  • 2-[[9-(2,4-dichlorophenyl)nonylthio]methyl]-2-hydroxy-succinic 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
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0402 0.3702 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.0445 0.4499 0.4499
Loa Loa (eye worm) phosphatidylinositol 3 0.0745 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0745 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0554 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0445 0.4499 0.4499
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0745 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0554 0.6498 0.6498
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0593 0.7215 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0402 0.3713 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0402 0.3713 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.0916 0.0916
Schistosoma mansoni amine GPCR 0.0547 0.6359 0.5992
Trichomonas vaginalis PIKK family atypical protein kinase 0.05 0.5501 0.5501
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0745 1 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0745 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0554 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0402 0.3713 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0554 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0554 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0441 0.4418 0.4418
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0593 0.7204 0.7204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0593 0.7204 0.7204
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0745 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0352 0.2796 0.207
Toxoplasma gondii target of rapamycin (TOR), putative 0.0554 0.6498 0.5
Trypanosoma cruzi target of rapamycin kinase 3 0.0593 0.7215 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0484 0.5205 0.5205
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0745 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0402 0.3713 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0593 0.7204 0.7204
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0745 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0402 0.3702 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.0445 0.4499 0.4499
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0554 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0593 0.7204 0.7204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0402 0.3702 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.0441 0.4418 0.4418
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0745 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0554 0.6498 0.6498
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0745 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0636 0.8002 0.8002
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0745 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0745 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 1 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.031 0.201 0.1204
Giardia lamblia GTOR 0.0745 1 0.5
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0593 0.7215 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0593 0.7204 0.7204

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 300 uM Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH. ChEMBL. 8784456
Ki (binding) = 300 uM Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH. ChEMBL. 8784456

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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