Detailed information for compound 1745523

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 885.056 | Formula: C48H64N6O10
  • H donors: 8 H acceptors: 10 LogP: 6 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)C)CC(C)C)CC(=O)O)C
  • InChi: 1S/C48H64N6O10/c1-8-29(5)40(45(60)52-37(48(63)64)26-32-19-13-10-14-20-32)54-46(61)41(30(6)9-2)53-44(59)36(27-38(56)57)50-43(58)35(25-28(3)4)51-47(62)42(49-31(7)55)39(33-21-15-11-16-22-33)34-23-17-12-18-24-34/h10-24,28-30,35-37,39-42H,8-9,25-27H2,1-7H3,(H,49,55)(H,50,58)(H,51,62)(H,52,60)(H,53,59)(H,54,61)(H,56,57)(H,63,64)/t29-,30-,35-,36-,37-,40-,41-,42-/m0/s1
  • InChiKey: KSOJBBDKSAOOMV-ZHTTVDOBSA-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
Rattus norvegicus Endothelin receptor ET-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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Endothelin receptor ET-B   442 aa 445 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis epidermal growth factor receptor 0.0164 0.1593 0.1593
Leishmania major thymidylate kinase-like protein 0.053 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.053 1 1
Trypanosoma brucei thymidylate kinase, putative 0.053 1 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.053 1 0.5
Entamoeba histolytica Thymidylate kinase, putative 0.053 1 0.5
Onchocerca volvulus Putative thymidylate kinase 0.053 1 0.5
Schistosoma mansoni tyrosine kinase 0.0162 0.1554 0.1494
Chlamydia trachomatis thymidylate kinase 0.053 1 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0305 0.483 0.4794
Echinococcus multilocularis insulin receptor 0.0097 0.007 0.007
Schistosoma mansoni tyrosine kinase 0.0164 0.1593 0.1534
Giardia lamblia CDC8 0.053 1 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0097 0.007 0.007
Echinococcus multilocularis thymidylate kinase 0.053 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.053 1 1
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.053 1 0.5
Echinococcus granulosus thymidylate kinase 0.053 1 1
Trypanosoma brucei thymidylate kinase, putative 0.053 1 0.5
Treponema pallidum thymidylate kinase (tmk) 0.053 1 0.5
Toxoplasma gondii thymidylate kinase 0.053 1 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0305 0.483 0.4794
Echinococcus granulosus epidermal growth factor receptor 0.0164 0.1593 0.1534
Loa Loa (eye worm) thymidylate kinase 0.053 1 1
Plasmodium vivax thymidylate kinase, putative 0.053 1 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.053 1 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0305 0.483 0.483
Echinococcus granulosus epidermal growth factor receptor 0.0305 0.483 0.4794
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.053 1 0.5
Schistosoma mansoni tyrosine kinase 0.0162 0.1554 0.1494
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0164 0.1593 0.1534
Schistosoma mansoni thymidylate kinase 0.053 1 1
Schistosoma mansoni tyrosine kinase 0.0305 0.483 0.4794
Schistosoma mansoni tyrosine kinase 0.0162 0.1554 0.1494
Trichomonas vaginalis thymidylate kinase, putative 0.053 1 0.5
Plasmodium falciparum thymidylate kinase 0.053 1 0.5
Mycobacterium ulcerans thymidylate kinase 0.053 1 0.5
Schistosoma mansoni tyrosine kinase 0.0164 0.1593 0.1534
Schistosoma mansoni thymidylate kinase 0.053 1 1
Schistosoma mansoni hypothetical protein 0.053 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles ChEMBL. 7636842
IC50 (binding) = 6.8 uM Binding affinity against endothelin B receptor rat cerebellar membranes. ChEMBL. 7636842
IC50 (functional) > 10 uM Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells ChEMBL. 7636842

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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