Detailed information for compound 173181

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.495 | Formula: C26H26N2O5
  • H donors: 2 H acceptors: 3 LogP: 0.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNCc1ccc2c(n1)[C@@H](c1ccc(cc1)OC)[C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O
  • InChi: 1S/C26H26N2O5/c1-3-27-13-17-7-10-19-22(16-6-11-20-21(12-16)33-14-32-20)24(26(29)30)23(25(19)28-17)15-4-8-18(31-2)9-5-15/h4-12,22-24,27H,3,13-14H2,1-2H3,(H,29,30)/t22-,23-,24+/m0/s1
  • InChiKey: VTCDHOQFPYTIFV-KMDXXIMOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endothelin receptor type B 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0336 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0336 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0336 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0945 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0336 0 0.5
Schistosoma mansoni brg-1 associated factor 0.0945 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0945 1 1
Loa Loa (eye worm) brahma associated protein 0.0945 1 1
Leishmania major hypothetical protein, conserved 0.0336 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0945 1 1
Leishmania major hypothetical protein, conserved 0.0336 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0336 0 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0945 1 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0336 0 0.5
Leishmania major hypothetical protein, conserved 0.0336 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0336 0 0.5
Leishmania major hypothetical protein, conserved 0.0336 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0945 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0945 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0945 1 0.5
Onchocerca volvulus 0.0945 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0945 1 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0945 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0945 1 1
Schistosoma mansoni hypothetical protein 0.0945 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0336 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0945 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0336 0 0.5
Chlamydia trachomatis SWIB complex protein 0.0945 1 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0336 0 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0945 1 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0945 1 1
Schistosoma mansoni hypothetical protein 0.0945 1 1
Schistosoma mansoni hypothetical protein 0.0945 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0945 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0336 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0336 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0336 0 0.5
Leishmania major hypothetical protein, conserved 0.0336 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0945 1 1
Plasmodium vivax hypothetical protein, conserved 0.0945 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0945 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0336 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor ChEMBL. 12372497
IC50 (binding) = 7 nM Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor ChEMBL. 12372497
IC50 (binding) = 940 nM Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin B receptor ChEMBL. 12372497
IC50 (binding) = 940 nM Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin B receptor ChEMBL. 12372497
Ratio (binding) = 130 Selectivity of the compound was calculated as the ratio of IC50 of Endothelin B receptor / IC50 of Endothelin A receptor ChEMBL. 12372497
Ratio (binding) = 130 Selectivity of the compound was calculated as the ratio of IC50 of Endothelin B receptor / IC50 of Endothelin A receptor ChEMBL. 12372497

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.

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