Detailed information for compound 112641

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.581 | Formula: C22H33N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1)S(=O)(=O)N(C(c1nc[nH]c1)C)CC1CCCCC1
  • InChi: 1S/C22H33N3O3S/c1-3-4-14-28-20-10-12-21(13-11-20)29(26,27)25(16-19-8-6-5-7-9-19)18(2)22-15-23-17-24-22/h10-13,15,17-19H,3-9,14,16H2,1-2H3,(H,23,24)
  • InChiKey: XLBRUJBDIBWMNI-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

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
Brugia malayi heat shock protein 90 0.0035 0.4909 0.4909
Trypanosoma brucei heat shock protein, putative 0.0035 0.4909 0.5
Schistosoma mansoni endoplasmin 0.0035 0.4909 0.9139
Trypanosoma brucei heat shock protein, putative 0.0035 0.4909 0.5
Trypanosoma brucei heat shock protein, putative 0.0035 0.4909 0.5
Trichomonas vaginalis heat shock protein, putative 0.0028 0.2967 0.4732
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0028 0.2967 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0035 0.4909 0.5
Trypanosoma brucei heat shock protein, putative 0.0035 0.4909 0.5
Trypanosoma brucei heat shock protein 90, putative 0.0035 0.4909 0.5
Echinococcus multilocularis endoplasmin 0.0028 0.2967 0.6043
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.5371 0.5371
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Echinococcus multilocularis heat shock protein 0.0035 0.4909 1
Echinococcus multilocularis heat shock protein 90 0.0028 0.2967 0.6043
Echinococcus granulosus heat shock protein 90 0.0035 0.4909 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 1 1
Schistosoma mansoni heat shock protein 0.0035 0.4909 0.9139
Schistosoma mansoni hypothetical protein 0.0037 0.5371 1
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Trichomonas vaginalis heat shock protein, putative 0.0028 0.2967 0.4732
Entamoeba histolytica heat shock protein 90, putative 0.0035 0.4909 0.5
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Trypanosoma cruzi heat shock protein 85, putative 0.0035 0.4909 1
Trypanosoma brucei heat shock protein, putative 0.0035 0.4909 0.5
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Trypanosoma cruzi heat shock protein 90, putative 0.0028 0.2967 0.503
Trypanosoma cruzi heat shock protein 85, putative 0.0035 0.4909 1
Brugia malayi Endoplasmin precursor 0.0035 0.4909 0.4909
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0028 0.2967 0.6043
Plasmodium vivax endoplasmin, putative 0.0035 0.4909 0.5
Trypanosoma cruzi heat shock protein 90, putative 0.0035 0.4909 1
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Loa Loa (eye worm) heat shock protein 90 0.0035 0.4909 0.4909
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Trichomonas vaginalis heat shock protein, putative 0.0028 0.2967 0.4732
Loa Loa (eye worm) hypothetical protein 0.0037 0.5371 0.5371
Trypanosoma cruzi Heat shock protein 83, putative 0.0035 0.4909 1
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Mycobacterium ulcerans heat shock protein 90 0.0028 0.2967 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0035 0.4909 1
Treponema pallidum heat shock protein 90 0.0028 0.2967 0.5
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Trypanosoma brucei heat shock protein, putative 0.0035 0.4909 0.5
Plasmodium vivax heat shock protein 86, putative 0.0035 0.4909 0.5
Echinococcus granulosus heat shock protein 90 0.0028 0.2967 0.6043
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Trypanosoma brucei Heat shock protein 83, putative 0.0035 0.4909 0.5
Toxoplasma gondii heat shock protein HSP90 0.0035 0.4909 0.5
Trypanosoma brucei heat shock protein, putative 0.0035 0.4909 0.5
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Trypanosoma brucei heat shock protein 90, putative 0.0035 0.4909 0.5
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0028 0.2967 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 1 1
Echinococcus granulosus heat shock protein 0.0035 0.4909 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0035 0.4909 1
Trypanosoma brucei heat shock protein, putative 0.0035 0.4909 0.5
Schistosoma mansoni heat shock protein 0.0035 0.4909 0.9139
Toxoplasma gondii heat shock protein 90, putative 0.0035 0.4909 0.5
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Schistosoma mansoni endoplasmin 0.0035 0.4909 0.9139
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Echinococcus granulosus endoplasmin 0.0028 0.2967 0.6043
Trypanosoma cruzi heat shock protein 85, putative 0.0028 0.2967 0.503
Loa Loa (eye worm) endoplasmin 0.0035 0.4909 0.4909
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0028 0.2967 0.5
Plasmodium falciparum heat shock protein 90 0.0035 0.4909 1
Trichomonas vaginalis heat shock protein, putative 0.0035 0.4909 1
Leishmania major heat shock protein 83-1 0.0035 0.4909 1
Echinococcus multilocularis heat shock protein 90 0.0035 0.4909 1

Activities

Activity type Activity value Assay description Source Reference
pLADm (functional) = 4 Antifungal activity against molds expressed as negative log (pLAD value). ChEMBL. 11012023
pLADy (functional) = 6.3 Antifungal activity against yeast expressed as negative log (pLAD value). ChEMBL. 11012023
pLADy (functional) = 6.3 Antifungal activity against yeast expressed as negative log (pLAD value). ChEMBL. 11012023

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.

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