Detailed information for compound 401343

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1007.22 | Formula: C55H74N8O10
  • H donors: 10 H acceptors: 10 LogP: 7.76 Rotable bonds: 33
    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)Cc1c[nH]c2c1cccc2)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)NC1CCCCC1)CC(C)C)CC(=O)O)C
  • InChi: 1S/C55H74N8O10/c1-7-33(5)46(51(68)60-43(54(71)72)29-37-31-56-40-27-19-18-26-39(37)40)62-52(69)47(34(6)8-2)61-50(67)42(30-44(64)65)58-49(66)41(28-32(3)4)59-53(70)48(63-55(73)57-38-24-16-11-17-25-38)45(35-20-12-9-13-21-35)36-22-14-10-15-23-36/h9-10,12-15,18-23,26-27,31-34,38,41-43,45-48,56H,7-8,11,16-17,24-25,28-30H2,1-6H3,(H,58,66)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H,64,65)(H,71,72)(H2,57,63,73)/t33-,34-,41-,42-,43-,46-,47-,48-/m0/s1
  • InChiKey: TYJJYPAPTYMSSO-AXCZMTTCSA-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
Rattus norvegicus Endothelin receptor ET-B Starlite/ChEMBL References
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
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
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.004 0 0.5
Trypanosoma brucei pteridine reductase 1 0.004 0 0.5
Onchocerca volvulus 0.004 0 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0594 1 1
Leishmania major pteridine reductase 1 0.004 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.004 0 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.004 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.004 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0594 1 1
Schistosoma mansoni dihydropteridine reductase 0.004 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.004 0 0.5
Trichomonas vaginalis hypothetical protein 0.0594 1 0.5
Leishmania major oxidoreductase-like protein 0.004 0 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.004 0 0.5
Loa Loa (eye worm) oxidoreductase 0.004 0 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0594 1 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.004 0 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0594 1 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.004 0 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0594 1 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.004 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.004 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0594 1 1
Trypanosoma brucei oxidoreductase-like protein 0.004 0 0.5
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.004 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.004 0 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.004 0 0.5
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.004 0 0.5
Onchocerca volvulus 0.004 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0594 1 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 uM Binding affinity against endothelin B receptor rat cerebellar membranes. ChEMBL. 7636842
IC50 (binding) = 1.3 uM Binding affinity against endothelin B receptor rat cerebellar membranes. ChEMBL. 7636842
IC50 (binding) = 2 uM Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles ChEMBL. 7636842
IC50 (binding) = 2 uM Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles ChEMBL. 7636842
IC50 (functional) = 9.3 uM Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors ChEMBL. 7636842
IC50 (functional) = 9.3 uM Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors ChEMBL. 7636842
Ratio (binding) = 29.4 Relative affinities against endothelin A receptor (rabbit) and endothelin B receptor (rat) 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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