Detailed information for compound 27540

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 933.956 | Formula: C45H54N5Na2O10PS
  • H donors: 5 H acceptors: 9 LogP: 6.28 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CC(C(=O)N[C@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)CP(=O)(C(NC(=O)[C@@H](NS(=O)(=O)C)CCCCNC(=O)OCc1ccccc1)Cc1ccc2c(c1)cccc2)[O-])C.[Na+].[Na+]
  • InChi: 1S/C45H56N5O10PS.2Na/c1-30(2)23-36(42(51)48-40(44(53)54)26-35-27-47-38-18-10-9-17-37(35)38)29-61(56,57)41(25-32-20-21-33-15-7-8-16-34(33)24-32)49-43(52)39(50-62(3,58)59)19-11-12-22-46-45(55)60-28-31-13-5-4-6-14-31;;/h4-10,13-18,20-21,24,27,30,36,39-41,47,50H,11-12,19,22-23,25-26,28-29H2,1-3H3,(H,46,55)(H,48,51)(H,49,52)(H,53,54)(H,56,57);;/q;2*+1/p-2/t36?,39-,40-,41?;;/m0../s1
  • InChiKey: FFCULLQZIVAZPK-RZZOUFMOSA-L  

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 converting enzyme 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum IPR000718,Peptidase M13, neprilysin,domain-containing Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium leprae probable zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Neospora caninum hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium ulcerans zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus granulosus endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Onchocerca volvulus Get druggable targets OG5_127344 All targets in OG5_127344
Toxoplasma gondii peptidase family M13 protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus multilocularis endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma mansoni family M13 unassigned peptidase (M13 family) Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344

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
Entamoeba histolytica adenosine deaminase, putative 0.0261 0.648 0.5835
Loa Loa (eye worm) hypothetical protein 0.0176 0.4098 0.3621
Schistosoma mansoni adenosylhomocysteinase 0.024 0.5871 0.5871
Loa Loa (eye worm) hypothetical protein 0.0086 0.1581 0.09
Loa Loa (eye worm) hypothetical protein 0.0085 0.155 0.0866
Loa Loa (eye worm) hypothetical protein 0.0176 0.4098 0.3621
Onchocerca volvulus Adenosine deaminase homolog 0.0261 0.648 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0387 1 1
Loa Loa (eye worm) adenosylhomocysteinase 0.0387 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.2358 0.2358
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0387 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0387 1 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.0387 1 1
Onchocerca volvulus 0.0085 0.155 0.1398
Loa Loa (eye worm) hypothetical protein 0.0261 0.648 0.6196
Trichomonas vaginalis adenosine deaminase, putative 0.0261 0.648 0.5264
Schistosoma mansoni adenosylhomocysteinase 0.024 0.5871 0.5871
Schistosoma mansoni adenosylhomocysteinase 0.0387 1 1
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.2358 0.0957
Echinococcus granulosus adenosine deaminase 0.0261 0.648 0.5835
Mycobacterium ulcerans adenosine deaminase 0.0261 0.648 0.5394
Loa Loa (eye worm) hypothetical protein 0.0086 0.1581 0.09
Entamoeba histolytica adenosylhomocysteinase, putative 0.0387 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1525 0.084
Leishmania major adenine aminohydrolase 0.0261 0.648 0.5835
Trichomonas vaginalis adenosine deaminase, putative 0.0261 0.648 0.5264
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0261 0.648 0.5394
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0261 0.648 0.5835
Leishmania major S-adenosylhomocysteine hydrolase 0.0387 1 1
Schistosoma mansoni adenosylhomocysteinase 0.024 0.5871 0.5871
Plasmodium falciparum adenosylhomocysteinase 0.0387 1 1
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.2358 0.0957
Loa Loa (eye worm) hypothetical protein 0.0086 0.1581 0.09
Echinococcus multilocularis adenosine deaminase 0.0261 0.648 0.5835
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0387 1 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.4098 0.3621
Loa Loa (eye worm) hypothetical protein 0.0084 0.1525 0.084
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.1525 0.084
Loa Loa (eye worm) hypothetical protein 0.0114 0.2358 0.174
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0387 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1581 0.09
Schistosoma mansoni AMP deaminase 0.0085 0.155 0.155
Loa Loa (eye worm) hypothetical protein 0.0114 0.2358 0.174
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.1525 0.084
Loa Loa (eye worm) hypothetical protein 0.0084 0.1525 0.084
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0387 1 1
Plasmodium vivax adenosine deaminase, putative 0.0261 0.648 0.5835
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0261 0.648 0.5394
Treponema pallidum adenosine deaminase 0.0261 0.648 0.5
Brugia malayi Adenosine/AMP deaminase family protein 0.0261 0.648 0.5835
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0058 0.0777 0.0777
Loa Loa (eye worm) hypothetical protein 0.0084 0.1525 0.084
Schistosoma mansoni adenosine deaminase-related 0.0261 0.648 0.648
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0058 0.0777 0.0777
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0387 1 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0058 0.0777 0.0777
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0777 0.0777
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0387 1 1
Echinococcus granulosus adenosylhomocysteinase 0.0387 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1581 0.09
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0777 0.0777
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0387 1 1
Plasmodium falciparum adenosine deaminase 0.0261 0.648 0.5835
Loa Loa (eye worm) hypothetical protein 0.0086 0.1581 0.09
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0261 0.648 0.5835
Loa Loa (eye worm) hypothetical protein 0.0114 0.2358 0.174
Onchocerca volvulus AMP deaminase 2 homolog 0.0085 0.155 0.1398
Toxoplasma gondii peptidase family M13 protein 0.0114 0.2358 0.0957
Loa Loa (eye worm) hypothetical protein 0.0176 0.4098 0.3621
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.2358 0.0957
Entamoeba histolytica adenosine deaminase, putative 0.0261 0.648 0.5835
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0387 1 1
Loa Loa (eye worm) AMP deaminase 0.0085 0.155 0.0866
Schistosoma mansoni adenosine deaminase 0.0261 0.648 0.648
Echinococcus multilocularis adenosylhomocysteinase 0.0387 1 1
Brugia malayi Peptidase family M13 containing protein 0.0114 0.2358 0.0957
Schistosoma mansoni adenosylhomocysteinase 0.024 0.5871 0.5871

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 25 nM Inhibition of Endothelin-converting enzyme of guinea pig lung membrane ChEMBL. No reference
IC50 (binding) = 25 nM Inhibition of Endothelin-converting enzyme of guinea pig lung membrane ChEMBL. No reference
Inhibition (binding) = 13 % Compound was tested for inhibitory activity against neutral endopeptidase(NEP) at concentration 300 nM ChEMBL. No reference
Inhibition (binding) = 13 % Compound was tested for inhibitory activity against neutral endopeptidase(NEP) at concentration 300 nM 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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