Detailed information for compound 268266

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.481 | Formula: C20H18NNaO4S2
  • H donors: 1 H acceptors: 4 LogP: 3.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC(C(=O)Nc1ccc(c2c1cccc2)S(=O)(=O)[O-])Cc1ccccc1.[Na+]
  • InChi: 1S/C20H19NO4S2.Na/c22-20(15(13-26)12-14-6-2-1-3-7-14)21-18-10-11-19(27(23,24)25)17-9-5-4-8-16(17)18;/h1-11,15,26H,12-13H2,(H,21,22)(H,23,24,25);/q;+1/p-1
  • InChiKey: QIUXALDIIDJRNF-UHFFFAOYSA-M  

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 Neprilysin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 granulosus endothelin converting enzyme 1 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
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
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
Echinococcus multilocularis endothelin converting enzyme 1 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
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 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 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) 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 ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative Get druggable targets OG5_127344 All targets in OG5_127344
Neospora caninum 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
Loa Loa (eye worm) hypothetical 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
Loa Loa (eye worm) 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
Onchocerca volvulus Get druggable targets OG5_127344 All targets in OG5_127344

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Neprilysin   750 aa 682 aa 31.1 %
Onchocerca volvulus Neprilysin   750 aa 713 aa 34.1 %
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) Neprilysin   750 aa 778 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0066
Brugia malayi Carboxylesterase family protein 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0251 0.1235 0.1235
Onchocerca volvulus 0.0251 0.1235 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0251 0.1235 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.0264 0.0264
Brugia malayi Carboxylesterase family protein 0.1483 1 1
Onchocerca volvulus 0.0251 0.1235 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1483 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0251 0.1235 0.1235
Echinococcus multilocularis acetylcholinesterase 0.1483 1 1
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.0264 0.0264
Loa Loa (eye worm) carboxylesterase 0.0251 0.1235 0.1235
Echinococcus granulosus carboxylesterase 5A 0.1483 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0052 0.0052
Trichomonas vaginalis spcc417.12 protein, putative 0.0251 0.1235 0.5
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.0264 0.5
Brugia malayi Carboxylesterase family protein 0.0251 0.1235 0.1235
Onchocerca volvulus 0.0251 0.1235 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0251 0.1235 0.1235
Echinococcus granulosus para nitrobenzyl esterase 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0114 0.0264 0.0264
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0251 0.1235 1
Toxoplasma gondii peptidase family M13 protein 0.0114 0.0264 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.1483 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1483 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0084 0.0052 0.0052
Loa Loa (eye worm) carboxylesterase 0.0251 0.1235 0.1235
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1483 1 1
Schistosoma mansoni gliotactin 0.0251 0.1235 0.1235
Echinococcus granulosus acetylcholinesterase 0.1483 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.1235 0.1235
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0251 0.1235 0.1235
Echinococcus multilocularis neuroligin 0.0251 0.1235 0.1235
Onchocerca volvulus 0.0251 0.1235 1
Brugia malayi Peptidase family M13 containing protein 0.0114 0.0264 0.0264
Brugia malayi Carboxylesterase family protein 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0114 0.0264 0.0264
Echinococcus multilocularis para nitrobenzyl esterase 0.0251 0.1235 0.1235
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0251 0.1235 1
Loa Loa (eye worm) carboxylesterase 0.1483 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0251 0.1235 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0251 0.1235 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0066
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0052 0.0052
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.0264 0.0264
Brugia malayi Carboxylesterase family protein 0.0251 0.1235 0.1235
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0066
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0251 0.1235 0.1235
Echinococcus granulosus neuroligin 0.0251 0.1235 0.1235
Echinococcus multilocularis acetylcholinesterase 0.1483 1 1
Brugia malayi hypothetical protein 0.0251 0.1235 0.1235
Echinococcus granulosus acetylcholinesterase 0.1483 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0251 0.1235 0.1235
Schistosoma mansoni BC026374 protein (S09 family) 0.0251 0.1235 0.1235
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0251 0.1235 0.1235
Schistosoma mansoni acetylcholinesterase 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.1483 1 1
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.0251 0.1235 0.1235
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0114 0.0264 0.0264
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0251 0.1235 0.1235
Onchocerca volvulus 0.0251 0.1235 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0066

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.4 nM The compound was tested in vitro for its inhibitory activity against Enkephalinase enzyme ChEMBL. 1738153
IC50 (binding) = 7.4 nM The compound was tested in vitro for its inhibitory activity against Enkephalinase enzyme ChEMBL. 1738153
IC50 (binding) = 37 uM In vitro inhibitory activity against angiotensin I converting enzyme (ACE) from rabbit lung ChEMBL. 1738153
IC50 (binding) = 37 uM In vitro inhibitory activity against angiotensin I converting enzyme (ACE) from rabbit lung ChEMBL. 1738153

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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