Detailed information for compound 308261

Basic information

Technical information
  • TDR Targets ID: 308261
  • Name: (2S)-2-[(4-methoxyphenyl)sulfanylcarbonylamin o]pentanedioic acid
  • MW: 313.326 | Formula: C13H15NO6S
  • H donors: 3 H acceptors: 5 LogP: 1.5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)SC(=O)N[C@H](C(=O)O)CCC(=O)O
  • InChi: 1S/C13H15NO6S/c1-20-8-2-4-9(5-3-8)21-13(19)14-10(12(17)18)6-7-11(15)16/h2-5,10H,6-7H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1
  • InChiKey: OBCGYIKABKFIQB-JTQLQIEISA-N  

Network

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Synonyms

  • (2S)-2-[[[(4-methoxyphenyl)thio]-oxomethyl]amino]pentanedioic acid
  • (2S)-2-[[(4-methoxyphenyl)thio]carbonylamino]glutaric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Carboxypeptidase G2 Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Leishmania braziliensis peptidase t, putative,peptidase T, putative, metallo-peptidase, ClanMH, family M20B Carboxypeptidase G2   412 aa 374 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans hypothetical protein 0.0003 1 0.5
Mycobacterium leprae possible peptidase 0.0003 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0003 1 0.5
Leishmania major acetylornithine deacetylase-like protein 0.0003 1 1
Schistosoma mansoni peptidase T (M20 family) 0.0003 1 0.5
Trypanosoma brucei peptidase t, putative 0.0003 1 0.5
Giardia lamblia Aminoacyl-histidine dipeptidase 0.0003 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0003 1 0.5
Leishmania major peptidase m20/m25/m40 family-like protein 0.0003 1 1
Leishmania major aminoacylase, putative,N-acyl-L-amino acid amidohydrolase, putative 0.0003 1 1
Trypanosoma cruzi glutamamyl carboxypeptidase, putative 0.0003 1 0.5
Leishmania major peptidase t, putative,peptidase T, putative, metallo-peptidase, ClanMH, family M20B 0.0003 1 1
Wolbachia endosymbiont of Brugia malayi succinyl-diaminopimelate desuccinylase 0.0003 1 0.5
Trypanosoma cruzi cytosolic nonspecific dipeptidase, putative 0.0003 1 0.5
Mycobacterium tuberculosis Probable amidohydrolase AmiB1 (aminohydrolase) 0.0003 1 0.5
Mycobacterium leprae conserved hypothetical protein 0.0003 1 0.5
Leishmania major aminoacylase, putative,N-acyl-L-amino acid amidohydrolase, putative 0.0003 1 1
Trichomonas vaginalis Clan MH, family M20, peptidase T-like metallopeptidase 0.0003 1 1
Trypanosoma cruzi cytosolic nonspecific dipeptidase, putative 0.0003 1 0.5
Echinococcus multilocularis cytosolic non specific dipeptidase 0.0003 1 0.5
Trypanosoma brucei cytosolic nonspecific dipeptidase, putative 0.0003 1 0.5
Trypanosoma brucei amidohydrolase, putative 0.0003 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0003 1 0.5
Trypanosoma cruzi amidohydrolase, putative 0.0003 1 0.5
Trichomonas vaginalis Clan MH, family M20, peptidase T-like metallopeptidase 0.0003 1 1
Echinococcus granulosus aminoacylase 1 0.0003 1 0.5
Trypanosoma cruzi amidohydrolase, putative 0.0003 1 0.5
Leishmania major glutamamyl carboxypeptidase, putative,metallo-peptidase, Clan MH, Family M18 0.0003 1 1
Onchocerca volvulus Aminoacylase homolog 0.0003 1 0.5
Leishmania major succinyl-diaminopimelate desuccinylase-like protein 0.0003 1 1
Trypanosoma cruzi acetylornithine deacetylase-like, putative 0.0003 1 0.5
Entamoeba histolytica acetylornithine deacetylase, putative 0.0003 1 0.5
Echinococcus multilocularis 0.0003 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0003 1 0.5
Schistosoma mansoni aminoacylase (M20 family) 0.0003 1 0.5
Loa Loa (eye worm) peptidase dimerization domain-containing protein 0.0003 1 0.5
Trypanosoma brucei metallo-peptidase, Clan MH, Family M18 0.0003 1 0.5
Mycobacterium ulcerans succinyl-diaminopimelate desuccinylase 0.0003 1 0.5
Mycobacterium ulcerans amidohydrolase 0.0003 1 0.5
Leishmania major aminoacylase, putative,N-acyl-L-amino acid amidohydrolase, putative 0.0003 1 1
Trypanosoma cruzi metallo-peptidase, clan MH, family M18, putative 0.0003 1 0.5
Leishmania major N-acyl-L-amino acid amidohydrolase, putative 0.0003 1 1
Trichomonas vaginalis Clan MH, family M20, peptidase T-like metallopeptidase 0.0003 1 1
Toxoplasma gondii peptidase M20D, amidohydrolase 0.0003 1 0.5
Entamoeba histolytica hypothetical protein 0.0003 1 0.5
Trypanosoma cruzi glutamamyl carboxypeptidase, putative 0.0003 1 0.5
Trypanosoma cruzi glutamamyl carboxypeptidase, putative 0.0003 1 0.5
Trypanosoma cruzi amidohydrolase, putative 0.0003 1 0.5
Leishmania major peptidase M20/M25/M40, putative 0.0003 1 1
Trypanosoma cruzi peptidase t, putative 0.0003 1 0.5
Trichomonas vaginalis Clan MH, family M20, peptidase T-like metallopeptidase 0.0003 1 1
Trichomonas vaginalis Clan MH, family M20, peptidase T-like metallopeptidase 0.0003 1 1
Trichomonas vaginalis Clan MH, family M20, peptidase T-like metallopeptidase 0.0003 1 1
Trypanosoma cruzi amidohydrolase, putative 0.0003 1 0.5
Echinococcus granulosus cytosolic non specific dipeptidase 0.0003 1 0.5
Trypanosoma cruzi metallo-peptidase, clan MH, family M18, putative 0.0003 1 0.5
Trypanosoma cruzi metallo-peptidase, clan MH, family M18, putative 0.0003 1 0.5
Leishmania major N-acyl-L-amino acid amidohydrolase, putative 0.0003 1 1
Onchocerca volvulus 0.0003 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 500 uM The compound was evaluated for the cytotoxicity towards LS174T cells. ChEMBL. 10090777
IC50 (functional) > 500 uM The compound was evaluated for the cytotoxicity towards LS174T cells. ChEMBL. 10090777
Ki (binding) = 0 uM Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay ChEMBL. 10090777
Ki (binding) = 0 uM Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay ChEMBL. 10090777

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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