Detailed information for compound 158194

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.623 | Formula: C26H25N3O6S2
  • H donors: 1 H acceptors: 4 LogP: 4.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(c1ccc(cc1)S(=O)(=O)NC(=O)C(N1N=C(CCC1=O)c1cccs1)c1ccc2c(c1)OCO2)C
  • InChi: 1S/C26H25N3O6S2/c1-16(2)17-5-8-19(9-6-17)37(32,33)28-26(31)25(18-7-11-21-22(14-18)35-15-34-21)29-24(30)12-10-20(27-29)23-4-3-13-36-23/h3-9,11,13-14,16,25H,10,12,15H2,1-2H3,(H,28,31)
  • InChiKey: PYNWAKKYPKVAEA-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
Rattus norvegicus Endothelin receptor ET-A 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4736 1
Schistosoma mansoni hypothetical protein 0.0067 0.6427 0.6427
Entamoeba histolytica protein kinase domain containing protein 0.0097 1 1
Loa Loa (eye worm) haspin protein kinase 0.0067 0.6427 0.6427
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4736 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4736 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4736 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0097 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4736 1
Brugia malayi hypothetical protein 0.0067 0.6427 0.6427
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4736 1
Echinococcus granulosus dual specificity 0.0052 0.4736 0.4736
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0097 1 1
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0052 0.4736 0.4736
Echinococcus granulosus serine:threonine protein kinase haspin 0.0067 0.6427 0.6427
Giardia lamblia Kinase, CMGC DYRK 0.0052 0.4736 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0052 0.4736 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.0067 0.6427 0.6427
Echinococcus granulosus dual specificity 0.0052 0.4736 0.4736
Schistosoma mansoni serine/threonine protein kinase 0.0097 1 1
Echinococcus multilocularis dual specificity 0.0052 0.4736 0.4736
Echinococcus granulosus dual specificity 0.0097 1 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0097 1 1
Entamoeba histolytica protein kinase, putative 0.0097 1 1
Entamoeba histolytica hypothetical protein 0.0097 1 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0067 0.6427 0.6427
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0052 0.4736 0.4736
Entamoeba histolytica protein kinase domain containing protein 0.0052 0.4736 0.4736
Echinococcus multilocularis dual specificity 0.0097 1 1
Loa Loa (eye worm) haspin protein kinase 0.0068 0.6539 0.6539
Plasmodium falciparum MO15-related protein kinase 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.9888 0.9888
Echinococcus granulosus dual specificity 0.0052 0.4736 0.4736
Loa Loa (eye worm) hypothetical protein 0.0096 0.9888 0.9888
Echinococcus granulosus serine:threonine protein kinase haspin 0.0067 0.6427 0.6427
Echinococcus multilocularis dual specificity 0.0052 0.4736 0.4736
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0097 1 1
Brugia malayi GSG2 0.0067 0.6427 0.6427
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0012 0 0.5
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0052 0.4736 0.4736
Echinococcus multilocularis dual specificity 0.0052 0.4736 0.4736
Entamoeba histolytica protein kinase, putative 0.0097 1 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0052 0.4736 0.4736
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0012 0 0.5
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0067 0.6427 0.6427
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.4736 0.4736
Loa Loa (eye worm) haspin protein kinase 0.0067 0.6427 0.6427
Entamoeba histolytica protein kinase, putative 0.0052 0.4736 0.4736
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0097 1 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0052 0.4736 0.4736

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0000032 M Inhibition of specific binding of [125I]-ET-1 (endothelin 1) to the endothelin A receptor of rat aorta membranes ChEMBL. No reference
IC50 (binding) = 0.0000032 M Inhibition of specific binding of [125I]-ET-1 (endothelin 1) to the endothelin A receptor of rat aorta membranes ChEMBL. No reference
IC50 (binding) > 0.0001 M Inhibition of specific binding of [125I]-ET-1 (endothelin 1) to endothelin B receptor of porcine kidney membranes ChEMBL. No reference
IC50 (binding) > 0.0001 M Inhibition of specific binding of [125I]-ET-1 (endothelin 1) to endothelin B receptor of porcine kidney membranes 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

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.