Detailed information for compound 258155

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 831.954 | Formula: C43H57N7O10
  • H donors: 8 H acceptors: 10 LogP: 3.65 Rotable bonds: 27
    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]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C)CC(=O)O)C
  • InChi: 1S/C43H57N7O10/c1-6-24(3)36(40(56)47-33(43(59)60)21-28-23-44-30-17-12-11-16-29(28)30)49-41(57)37(25(4)7-2)48-38(54)31(22-35(52)53)46-39(55)34-18-13-19-50(34)42(58)32(45-26(5)51)20-27-14-9-8-10-15-27/h8-12,14-17,23-25,31-34,36-37,44H,6-7,13,18-22H2,1-5H3,(H,45,51)(H,46,55)(H,47,56)(H,48,54)(H,49,57)(H,52,53)(H,59,60)/t24-,25-,31+,32+,33+,34+,36+,37+/m0/s1
  • InChiKey: DEJOFTGYMOOOMQ-XHOJCBQOSA-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 No references
Mus musculus endothelin receptor type 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0071 0 0.5
Schistosoma mansoni carbonic anhydrase 0.1202 0.66 0.6401
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0733 0.3865 0.3211
Echinococcus granulosus carbonic anhydrase 0.0733 0.3865 0.3865
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0238 0.0977 0.1835
Loa Loa (eye worm) hypothetical protein 0.1331 0.7354 0.7072
Leishmania major carbonic anhydrase-like protein 0.1784 1 1
Echinococcus multilocularis alkaline phosphatase 0.032 0.1451 0.0539
Trichomonas vaginalis conserved hypothetical protein 0.1531 0.8523 0.5
Echinococcus granulosus carbonic anhydrase II 0.1784 1 1
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.032 0.1451 0.1451
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1784 1 0.5
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0071 0 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1784 1 1
Echinococcus multilocularis carbonic anhydrase II 0.1784 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0733 0.3865 0.3211
Schistosoma mansoni alkaline phosphatase 0.032 0.1451 0.0949
Loa Loa (eye worm) hypothetical protein 0.0733 0.3865 0.3211
Plasmodium falciparum carbonic anhydrase 0.0733 0.3865 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.1784 1 1
Schistosoma mansoni hypothetical protein 0.0508 0.2552 0.2115
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0654 0.3402 0.6389
Echinococcus granulosus carbonic anhydrase 0.0733 0.3865 0.3865
Echinococcus multilocularis carbonic anhydrase 0.0733 0.3865 0.3211
Schistosoma mansoni carbonic anhydrase-related 0.0733 0.3865 0.3505
Onchocerca volvulus Putative sulfate transporter 0.0206 0.079 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0236 0.0964 0.0964
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1784 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0733 0.3865 0.3211
Schistosoma mansoni carbonic anhydrase-related 0.0733 0.3865 0.3505
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.032 0.1451 0.0539
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1784 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0733 0.3865 0.3211
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0733 0.3865 0.3211
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0983 0.5324 1
Schistosoma mansoni hypothetical protein 0.0508 0.2552 0.2115
Echinococcus granulosus geminin 0.0508 0.2552 0.2552
Schistosoma mansoni carbonic anhydrase 0.0733 0.3865 0.3505
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1784 1 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1202 0.66 1
Echinococcus granulosus intestinal type alkaline phosphatase 0.032 0.1451 0.1451
Echinococcus multilocularis geminin 0.0508 0.2552 0.1758
Trypanosoma brucei carbonic anhydrase-like protein 0.1784 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.0733 0.3865 0.3211
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0733 0.3865 0.3211
Echinococcus multilocularis intestinal type alkaline phosphatase 0.032 0.1451 0.0539
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0786 0.4175 0.7843
Echinococcus granulosus carbonic anhydrase 0.0733 0.3865 0.3865
Onchocerca volvulus 0.0206 0.079 0.5
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.032 0.1451 0.0539
Schistosoma mansoni carbonic anhydrase-related 0.0733 0.3865 0.3505
Schistosoma mansoni alkaline phosphatase 0.032 0.1451 0.0949
Toxoplasma gondii hypothetical protein 0.0733 0.3865 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1531 0.8523 0.5
Echinococcus multilocularis carbonic anhydrase 0.0733 0.3865 0.3211
Mycobacterium ulcerans carbonic anhydrase 0.1531 0.8523 1
Echinococcus granulosus alkaline phosphatase 0.032 0.1451 0.1451
Schistosoma mansoni hypothetical protein 0.0733 0.3865 0.3505
Entamoeba histolytica carbonic anhydrase, putative 0.1202 0.66 1
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.032 0.1451 0.1451
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1784 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0733 0.3865 0.3211

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM The inhibitory constant of the compound was evaluated against Endothelin A receptor ChEMBL. No reference
IC50 (binding) = 15 nM The inhibitory constant of the compound was evaluated against Endothelin A receptor ChEMBL. No reference
IC50 (binding) = 45 nM Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells ChEMBL. No reference
IC50 (binding) = 45 nM Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells 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.

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