Detailed information for compound 72267

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 626.695 | Formula: C33H35N2NaO7S
  • H donors: 0 H acceptors: 5 LogP: 7.74 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(=O)/C(=C(/c1ccc2c(c1)nsn2)\C(=O)[O-])/Cc1cc(OC(C)C)c(c(c1)OC(C)C)OC(C)C.[Na+]
  • InChi: 1S/C33H36N2O7S.Na/c1-18(2)40-28-15-21(16-29(41-19(3)4)32(28)42-20(5)6)14-25(31(36)22-8-11-24(39-7)12-9-22)30(33(37)38)23-10-13-26-27(17-23)35-43-34-26;/h8-13,15-20H,14H2,1-7H3,(H,37,38);/q;+1/p-1/b30-25-;
  • InChiKey: MRRIVBKZDDDZJP-NNLGMZJTSA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Endothelin receptor ET-B Starlite/ChEMBL References
Rattus norvegicus Endothelin receptor ET-A Starlite/ChEMBL 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
Onchocerca volvulus Endothelin receptor ET-B   443 aa 371 aa 20.5 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Endothelin receptor ET-B   443 aa 392 aa 23.5 %
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
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0137 1 0.5
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0137 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0137 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0137 1 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0137 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0137 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0137 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0137 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0137 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0137 1 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0137 1 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0137 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0095 0.5268 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0137 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0047 0 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0137 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0137 1 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0137 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0137 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0137 1 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0137 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0137 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0095 0.5268 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0137 1 0.5
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0137 1 0.5
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0137 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0137 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0137 1 1
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0047 0 0.5
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0137 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0137 1 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0137 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0137 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 57 nM In vitro ability to inhibit specific [125I]-ET-1 binding to rat aorta membranes Endothelin A receptor ChEMBL. 9873432
IC50 (binding) = 57 nM In vitro ability to inhibit specific [125I]-ET-1 binding to rat aorta membranes Endothelin A receptor ChEMBL. 9873432
IC50 (binding) = 220 nM In vitro ability to inhibit specific [125I]-ET-1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor ChEMBL. 9873432
IC50 (binding) = 220 nM In vitro ability to inhibit specific [125I]-ET-1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor ChEMBL. 9873432

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.