Detailed information for compound 440310

Basic information

Technical information
  • TDR Targets ID: 440310
  • Name: (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyr rolidine-3-thiol
  • MW: 310.435 | Formula: C14H18N2O2S2
  • H donors: 1 H acceptors: 2 LogP: 2.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#CCNc1ccc(cc1)S(=O)(=O)N1CC[C@H](C1)S
  • InChi: 1S/C14H18N2O2S2/c1-2-3-9-15-12-4-6-14(7-5-12)20(17,18)16-10-8-13(19)11-16/h4-7,13,15,19H,8-11H2,1H3/t13-/m1/s1
  • InChiKey: PWEZTWADIIJUFX-CYBMUJFWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonyl-3-pyrrolidinethiol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.0976 0.0183
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.011 0.0976 0.2557
Loa Loa (eye worm) hypothetical protein 0.0336 0.6653 0.6653
Loa Loa (eye worm) aminopeptidase N 0.011 0.0976 0.0976
Toxoplasma gondii leucyl aminopeptidase LAP 0.0118 0.1166 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.0976 0.0183
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.011 0.0976 0.5
Brugia malayi hypothetical protein 0.011 0.0976 0.0183
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.014 0.1724 0.226
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.0976 0.1279
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.0976 0.0183
Echinococcus granulosus aminopeptidase N 0.0374 0.7629 1
Entamoeba histolytica aminopeptidase, putative 0.011 0.0976 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.011 0.0976 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.0976 0.1279
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0118 0.1166 0.5
Trypanosoma cruzi aminopeptidase, putative 0.011 0.0976 1
Trypanosoma brucei Aminopeptidase M1, putative 0.011 0.0976 0.5
Brugia malayi Peptidase family M1 containing protein 0.0374 0.7629 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.011 0.0976 0.2557
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.011 0.0976 0.5
Echinococcus multilocularis aminopeptidase N 0.0374 0.7629 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0303 0.5829 0.5829
Echinococcus granulosus adam 17 protease 0.0245 0.4375 0.5199
Onchocerca volvulus 0.0374 0.7629 1
Mycobacterium ulcerans leucyl aminopeptidase 0.0118 0.1166 1
Echinococcus granulosus leucine aminopeptidase protein 0.0118 0.1166 0.0463
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.3816 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.0976 0.0183
Trypanosoma cruzi Aminopeptidase M1, putative 0.011 0.0976 1
Echinococcus multilocularis leucine aminopeptidase protein 0.0118 0.1166 0.1528
Trypanosoma brucei Aminopeptidase M1, putative 0.011 0.0976 0.5
Loa Loa (eye worm) hypothetical protein 0.0264 0.4854 0.4854
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.0976 0.1279
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0118 0.1166 0.5
Chlamydia trachomatis cytosol aminopeptidase 0.0118 0.1166 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.011 0.0976 0.5
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.014 0.1724 0.1286
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.0976 0.1279
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0105 0.0852 0.2233
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.011 0.0976 1
Brugia malayi Peptidase family M1 containing protein 0.011 0.0976 0.0183
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0118 0.1166 0.5
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0105 0.0852 0.1117
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.0976 0.1279
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.011 0.0976 0.1279
Echinococcus multilocularis adam 17 protease 0.0223 0.3816 0.5002
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.011 0.0976 0.5
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0118 0.1166 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5 nM Inhibition of TNF-alpha converting enzyme ChEMBL. 17289381
Ki (binding) = 5 nM Inhibition of TNF-alpha converting enzyme ChEMBL. 17289381

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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