Detailed information for compound 521315

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.925 | Formula: C20H22ClN3O3S
  • H donors: 2 H acceptors: 4 LogP: 2.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN(S(=O)(=O)c1cccc2c1ccnc2)C)CNCc1ccc(cc1)Cl
  • InChi: 1S/C20H22ClN3O3S/c1-24(14-18(25)13-23-11-15-5-7-17(21)8-6-15)28(26,27)20-4-2-3-16-12-22-10-9-19(16)20/h2-10,12,18,23,25H,11,13-14H2,1H3
  • InChiKey: XFKXXLKOIWSVKU-UHFFFAOYSA-N  


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
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0027 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.002 0.5415 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.002 0.5415 0.5386
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.002 0.5415 0.5415
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0 0.5
Toxoplasma gondii FATC domain-containing protein 0.0027 1 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0011 0.0063 0.0063
Leishmania major phosphatidylinositol kinase related protein, putative 0.002 0.5439 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.002 0.5415 0.4987
Toxoplasma gondii target of rapamycin (TOR), putative 0.002 0.5415 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trypanosoma brucei target of rapamycin kinase 3, putative 0.002 0.5415 0.4987
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.002 0.5415 0.5415
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.002 0.5415 0.5415
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0027 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0011 0 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.002 0.5415 0.5415
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.5415 0.5415
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.002 0.5415 0.5386
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.002 0.5415 0.5415
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.002 0.5439 0.541
Echinococcus multilocularis serine protein kinase ATM 0.0027 1 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.002 0.5415 0.5415
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.002 0.5415 0.4987
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0023 0.7638 0.7623
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.7638 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0854 0.0796
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Giardia lamblia GTOR 0.002 0.5415 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.5415 0.5415
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.5415 0.7089
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0027 1 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0011 0.0063 0.0063
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Loa Loa (eye worm) hypothetical protein 0.0011 0.0063 0.0083
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.002 0.5415 0.4987
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.5415 0.7089
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Onchocerca volvulus 0.0011 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Loa Loa (eye worm) hypothetical protein 0.0012 0.0854 0.1118
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trypanosoma cruzi target of rapamycin kinase 3 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0854 0.0796
Echinococcus granulosus serine protein kinase ATM 0.0027 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0011 0.0063 0.0063
Entamoeba histolytica hypothetical protein 0.0027 1 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0011 0.0063 0.0063
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5415 0.5386

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 10 ug ml-1 Antimalarial activity against Plasmodium falciparum NF54 after 36 to 40 hrs ChEMBL. 18039570
MIC (functional) = 10 ug ml-1 Antimalarial activity against Plasmodium falciparum NF54 after 36 to 40 hrs ChEMBL. 18039570

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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