Detailed information for compound 1703544

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.568 | Formula: C24H28N4O5S
  • H donors: 2 H acceptors: 4 LogP: 2.69 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCc2c(C1)cnc(c2CN[S+](=O)(N(C)C)[O-])C
  • InChi: 1S/C24H28N4O5S/c1-16-21(14-26-34(30,31)27(2)3)20-11-12-28(15-18(20)13-25-16)24(29)23-10-9-22(33-23)17-5-7-19(32-4)8-6-17/h5-10,13H,11-12,14-15H2,1-4H3,(H-,26,30,31)
  • InChiKey: SHNCRINZCUMQRQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Leishmania major hypothetical protein, conserved 0.0066 0.0902 0.1214
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0066 0.0902 0.1524
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0133 0.22 0.1467
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0286 0.0483
Loa Loa (eye worm) hypothetical protein 0.0034 0.0286 0.0135
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Plasmodium vivax endoplasmin, putative 0.0325 0.5917 1
Loa Loa (eye worm) endoplasmin 0.0325 0.5917 1
Plasmodium vivax DNA topoisomerase II, putative 0.0066 0.0902 0.1214
Trypanosoma cruzi heat shock protein 90, putative 0.0325 0.5917 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0325 0.5917 1
Plasmodium falciparum DNA gyrase subunit B 0.0066 0.0902 0.1214
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trypanosoma cruzi heat shock protein 90, putative 0.0192 0.3336 0.5479
Toxoplasma gondii heat shock protein HSP90 0.0325 0.5917 1
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0133 0.22 0.2588
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0595 0.1005
Plasmodium falciparum heat shock protein 90 0.0325 0.5917 1
Brugia malayi Endoplasmin precursor 0.0325 0.5917 1
Plasmodium falciparum heat shock protein 90, putative 0.0133 0.22 0.3488
Schistosoma mansoni hypothetical protein 0.0536 1 1
Echinococcus multilocularis heat shock protein 0.0325 0.5917 0.5533
Echinococcus granulosus endoplasmin 0.0259 0.4634 0.413
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0595 0.0675
Trypanosoma brucei heat shock protein 84, putative 0.0133 0.22 0.3488
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trichomonas vaginalis heat shock protein, putative 0.0259 0.4634 0.7443
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.1955 0.3059
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trypanosoma brucei heat shock protein, putative 0.0325 0.5917 1
Trypanosoma cruzi heat shock protein 85, putative 0.0325 0.5917 1
Plasmodium falciparum heat shock protein 90, putative 0.0133 0.22 0.3488
Entamoeba histolytica heat shock protein 90, putative 0.0325 0.5917 1
Brugia malayi Probable DNA topoisomerase II 0.0066 0.0902 0.1524
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0066 0.0902 0.1214
Trypanosoma cruzi Heat shock protein 83, putative 0.0325 0.5917 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.1955 0.3059
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0859 0.059
Leishmania major DNA topoisomerase ii 0.0066 0.0902 0.1214
Echinococcus multilocularis geminin 0.0536 1 1
Echinococcus multilocularis heat shock protein 90 0.0325 0.5917 0.5533
Echinococcus granulosus heat shock protein 90 0.0259 0.4634 0.413
Loa Loa (eye worm) heat shock protein 90 0.0325 0.5917 1
Trypanosoma brucei Heat shock protein 83, putative 0.0325 0.5917 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0066 0.0902 0.0047
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0066 0.0902 0.1214
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0066 0.0902 0.1214
Trichomonas vaginalis heat shock protein, putative 0.0199 0.3482 0.5145
Echinococcus multilocularis heat shock protein 90 0.0259 0.4634 0.413
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0595 0.1005
Trypanosoma cruzi DNA topoisomerase II, putative 0.0066 0.0902 0.1214
Trichomonas vaginalis heat shock protein, putative 0.0133 0.22 0.2588
Mycobacterium ulcerans heat shock protein 90 0.0259 0.4634 1
Echinococcus granulosus heat shock protein 90 0.0325 0.5917 0.5533
Schistosoma mansoni heat shock protein 0.0325 0.5917 0.5797
Loa Loa (eye worm) hypothetical protein 0.0066 0.0902 0.1214
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0133 0.22 0.1467
Plasmodium falciparum DNA topoisomerase 2 0.0066 0.0902 0.1214
Trypanosoma cruzi heat shock protein 90, putative 0.0259 0.4634 0.7753
Trypanosoma brucei heat shock protein, putative 0.0325 0.5917 1
Toxoplasma gondii heat shock protein 90, putative 0.0325 0.5917 1
Trichomonas vaginalis heat shock protein, putative 0.0325 0.5917 1
Trypanosoma brucei heat shock protein, putative 0.0325 0.5917 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0066 0.0902 0.1524
Trichomonas vaginalis heat shock protein, putative 0.0259 0.4634 0.7443
Schistosoma mansoni hypothetical protein 0.0536 1 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.0859 0.1138
Echinococcus multilocularis endoplasmin 0.0259 0.4634 0.413
Brugia malayi heat shock protein 90 0.0325 0.5917 1
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trypanosoma brucei heat shock protein 90, putative 0.0325 0.5917 1
Brugia malayi TAR-binding protein 0.0064 0.0859 0.1451
Trypanosoma brucei heat shock protein, putative 0.0325 0.5917 1
Treponema pallidum heat shock protein 90 0.0259 0.4634 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0259 0.4634 0.7443
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0259 0.4634 0.413
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trypanosoma cruzi Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0066 0.0902 0.1214
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0259 0.4634 1
Brugia malayi RNA binding protein 0.0064 0.0859 0.1451
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0066 0.0902 0.1214
Leishmania major mitochondrial DNA topoisomerase II 0.0066 0.0902 0.1214
Brugia malayi kinase, mitochondrial precursor 0.0066 0.0902 0.1524
Schistosoma mansoni endoplasmin 0.0325 0.5917 0.5797
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0259 0.4634 1
Brugia malayi hypothetical protein 0.0153 0.2576 0.4353
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0859 0.059
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0066 0.0902 0.5
Plasmodium vivax hypothetical protein, conserved 0.0066 0.0902 0.1214
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0066 0.0902 0.1214
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trypanosoma cruzi heat shock protein, putative 0.0133 0.22 0.3488
Schistosoma mansoni heat shock protein 0.0325 0.5917 0.5797
Trypanosoma cruzi heat shock protein 85, putative 0.0325 0.5917 1
Brugia malayi MH2 domain containing protein 0.0121 0.1955 0.3304
Onchocerca volvulus 0.0153 0.2576 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0066 0.0902 0.0047
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0859 0.059
Toxoplasma gondii heat shock protein 75, putative 0.0133 0.22 0.3488
Brugia malayi hypothetical protein 0.003 0.0209 0.0353
Schistosoma mansoni DNA topoisomerase II 0.0066 0.0902 0.0634
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0259 0.4634 0.7753
Trypanosoma brucei heat shock protein 90, putative 0.0325 0.5917 1
Schistosoma mansoni pyruvate dehydrogenase 0.0066 0.0902 0.0634
Chlamydia trachomatis DNA gyrase subunit B 0.0066 0.0902 0.5
Trichomonas vaginalis endoplasmin, putative 0.0199 0.3482 0.5145
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0259 0.4634 1
Trypanosoma brucei DNA topoisomerase ii 0.0066 0.0902 0.1214
Plasmodium vivax DNA gyrase subunit B, putative 0.0066 0.0902 0.1214
Loa Loa (eye worm) hypothetical protein 0.005 0.0595 0.0675
Trypanosoma brucei heat shock protein, putative 0.0325 0.5917 1
Plasmodium vivax heat shock protein 90, putative 0.0133 0.22 0.3488
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0066 0.0902 0.1214
Trypanosoma cruzi heat shock protein 85, putative 0.0325 0.5917 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0066 0.0902 0.1214
Entamoeba histolytica heat shock protein 90, putative 0.0325 0.5917 1
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0066 0.0902 0.0047
Giardia lamblia Grp94/Hsp90 0.0259 0.4634 0.7443
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0859 0.059
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trichomonas vaginalis heat shock protein, putative 0.0259 0.4634 0.7443
Loa Loa (eye worm) hypothetical protein 0.0153 0.2576 0.4146
Schistosoma mansoni endoplasmin 0.0325 0.5917 0.5797
Toxoplasma gondii Hsp90 domain-containing protein 0.0133 0.22 0.3488
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0133 0.22 0.7753
Plasmodium vivax heat shock protein 86, putative 0.0325 0.5917 1
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Plasmodium vivax heat shock protein, putative 0.0133 0.22 0.3488
Schistosoma mansoni heat shock protein 0.0133 0.22 0.197
Leishmania major developmentally regulated phosphoprotein-like protein 0.0066 0.0902 0.1214
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Chlamydia trachomatis DNA gyrase subunit B 0.0066 0.0902 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0859 0.059
Echinococcus granulosus heat shock protein 0.0325 0.5917 0.5533
Trypanosoma cruzi heat shock protein 85, putative 0.0259 0.4634 0.7753
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0066 0.0902 0.0047
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0066 0.0902 0.1214
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Loa Loa (eye worm) heat shock protein 75 0.0133 0.22 0.3488
Trypanosoma brucei heat shock protein, putative 0.0325 0.5917 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0859 0.1138
Plasmodium falciparum endoplasmin, putative 0.0199 0.3482 0.5735
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0859 0.1451
Trypanosoma brucei heat shock protein, putative 0.0325 0.5917 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0066 0.0902 0.1214
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0066 0.0902 0.0047
Trypanosoma cruzi DNA topoisomerase II, putative 0.0066 0.0902 0.1214
Loa Loa (eye worm) hypothetical protein 0.0066 0.0902 0.1214
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trypanosoma brucei Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0066 0.0902 0.1214
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0066 0.0902 0.1214
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0859 0.1138
Loa Loa (eye worm) TOPoisomerase family member 0.0066 0.0902 0.1214
Brugia malayi Hsp90 protein 0.0133 0.22 0.3718
Trypanosoma brucei heat shock protein, putative 0.0325 0.5917 1
Leishmania major heat shock protein 83-1 0.0325 0.5917 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0066 0.0902 0.1214
Loa Loa (eye worm) hypothetical protein 0.0066 0.0902 0.1214
Leishmania major heat shock protein, putative 0.0133 0.22 0.3488

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.