Detailed information for compound 70865

Basic information

Technical information
  • TDR Targets ID: 70865
  • Name: (3R,5S)-5-[4-[(4-fluorophenyl)methyl]-5-methy lsulfanyl-1,2,4-triazol-3-yl]-1-naphthalen-2- ylsulfonylpyrrolidine-3-thiol
  • MW: 514.658 | Formula: C24H23FN4O2S3
  • H donors: 0 H acceptors: 4 LogP: 4.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1nnc(n1Cc1ccc(cc1)F)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2c(c1)cccc2)S
  • InChi: 1S/C24H23FN4O2S3/c1-33-24-27-26-23(28(24)14-16-6-9-19(25)10-7-16)22-13-20(32)15-29(22)34(30,31)21-11-8-17-4-2-3-5-18(17)12-21/h2-12,20,22,32H,13-15H2,1H3/t20-,22+/m1/s1
  • InChiKey: WAUPDZJGGBCBAR-IRLDBZIGSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (3R,5S)-5-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]-1-(2-naphthylsulfonyl)pyrrolidine-3-thiol
  • (3R,5S)-5-[4-[(4-fluorophenyl)methyl]-5-(methylthio)-1,2,4-triazol-3-yl]-1-(2-naphthalenylsulfonyl)-3-pyrrolidinethiol
  • (3R,5S)-5-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]-1-naphthalen-2-ylsulfonyl-pyrrolidine-3-thiol
  • (3R,5S)-5-[4-(4-fluorobenzyl)-5-(methylthio)-1,2,4-triazol-3-yl]-1-(2-naphthylsulfonyl)pyrrolidine-3-thiol
  • (3R,5S)-5-[4-[(4-fluorophenyl)methyl]-5-(methylthio)-1,2,4-triazol-3-yl]-1-(2-naphthylsulfonyl)-3-pyrrolidinethiol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endothelin converting enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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) peptidase family M13 containing protein 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
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
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
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
Onchocerca volvulus 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
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
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
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 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
Mycobacterium leprae probable zinc metalloprotease 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
Echinococcus granulosus endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Neospora caninum hypothetical 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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0151 0.4803 0.4803
Leishmania major carbonic anhydrase-like protein 0.0253 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.1412 0.1412
Echinococcus granulosus carbonic anhydrase 0.0151 0.4803 0.2655
Loa Loa (eye worm) hypothetical protein 0.0151 0.4803 0.4803
Loa Loa (eye worm) hypothetical protein 0.0114 0.2924 0.2924
Schistosoma mansoni hypothetical protein 0.0151 0.4803 0.4775
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0253 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0253 1 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.1412 0.1412
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0253 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0253 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0253 1 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.2924 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0151 0.4803 0.4775
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0151 0.4803 0.2655
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.3043 0.3043
Loa Loa (eye worm) hypothetical protein 0.0084 0.1412 0.1412
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.2924 0.2924
Echinococcus granulosus carbonic anhydrase 0.0151 0.4803 0.2655
Schistosoma mansoni carbonic anhydrase 0.0151 0.4803 0.4775
Loa Loa (eye worm) hypothetical protein 0.0086 0.1512 0.1512
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.2924 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0151 0.4803 0.2655
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.3043 0.3043
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1512 0.1512
Schistosoma mansoni carbonic anhydrase-related 0.0151 0.4803 0.4775
Echinococcus granulosus carbonic anhydrase II 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1512 0.1512
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.2924 0.5
Echinococcus multilocularis carbonic anhydrase 0.0151 0.4803 0.2655
Loa Loa (eye worm) hypothetical protein 0.0086 0.1512 0.1512
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.2924 0.2886
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0151 0.4803 0.2655
Trypanosoma brucei carbonic anhydrase-like protein 0.0253 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 0.4803 0.4803
Onchocerca volvulus 0.0056 0 0.5
Echinococcus multilocularis carbonic anhydrase 0.0151 0.4803 0.2655
Loa Loa (eye worm) hypothetical protein 0.0114 0.2924 0.2924
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0151 0.4803 0.2655
Loa Loa (eye worm) hypothetical protein 0.0086 0.1512 0.1512
Plasmodium falciparum carbonic anhydrase 0.0151 0.4803 0.5
Echinococcus granulosus carbonic anhydrase 0.0151 0.4803 0.2655
Loa Loa (eye worm) hypothetical protein 0.0086 0.1512 0.1512
Brugia malayi MH2 domain containing protein 0.0116 0.3043 0.0168
Loa Loa (eye worm) hypothetical protein 0.0084 0.1412 0.1412
Echinococcus multilocularis carbonic anhydrase 0.0151 0.4803 0.2655
Schistosoma mansoni carbonic anhydrase-related 0.0151 0.4803 0.4775
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.1412 0.1412
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0253 1 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0151 0.4803 0.2655
Toxoplasma gondii hypothetical protein 0.0151 0.4803 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.4803 0.4803
Loa Loa (eye worm) hypothetical protein 0.0084 0.1412 0.1412

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.15 uM Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM ChEMBL. 12067547
IC50 (binding) = 0.15 uM Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM ChEMBL. 12067547

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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