Detailed information for compound 848452

Basic information

Technical information
  • TDR Targets ID: 848452
  • Name: ethyl 4-[3-[(2-amino-5-bromopyridin-3-yl)sulf onylamino]propanoylamino]benzoate
  • MW: 471.326 | Formula: C17H19BrN4O5S
  • H donors: 3 H acceptors: 5 LogP: 1.74 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N
  • InChi: 1S/C17H19BrN4O5S/c1-2-27-17(24)11-3-5-13(6-4-11)22-15(23)7-8-21-28(25,26)14-9-12(18)10-20-16(14)19/h3-6,9-10,21H,2,7-8H2,1H3,(H2,19,20)(H,22,23)
  • InChiKey: GPUDFUBFPFXNIH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[3-[(2-amino-5-bromo-3-pyridyl)sulfonylamino]propanoylamino]benzoate
  • 4-[[3-[(2-amino-5-bromo-3-pyridyl)sulfonylamino]-1-oxopropyl]amino]benzoic acid ethyl ester
  • 4-[3-[(2-amino-5-bromo-3-pyridyl)sulfonylamino]propanoylamino]benzoic acid ethyl ester
  • ethyl 4-[3-[(2-amino-5-bromo-pyridin-3-yl)sulfonylamino]propanoylamino]benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi prolyl oligopeptidase family protein 0.0647 0.3693 0.3693
Loa Loa (eye worm) hypothetical protein 0.014 0.05 0.05
Entamoeba histolytica hypothetical protein, conserved 0.014 0.05 0.5
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0367 0.193 0.1505
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1649 1 1
Plasmodium vivax hypothetical protein, conserved 0.014 0.05 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1649 1 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.014 0.05 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.014 0.05 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.014 0.05 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.014 0.05 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.014 0.05 0.05
Loa Loa (eye worm) hypothetical protein 0.0194 0.0844 0.0844
Trichomonas vaginalis conserved hypothetical protein 0.014 0.05 0.5
Mycobacterium tuberculosis Probable peptidase 0.014 0.05 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.014 0.05 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.014 0.05 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1649 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0647 0.3693 1
Loa Loa (eye worm) prolyl oligopeptidase 0.1649 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0647 0.3693 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1649 1 1
Brugia malayi hypothetical protein 0.0453 0.2471 0.2471
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.014 0.05 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.014 0.05 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0647 0.3693 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0592 0.335 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0647 0.3693 0.3361
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0647 0.3693 1
Plasmodium falciparum peptidase, putative 0.014 0.05 0.5
Brugia malayi prolyl oligopeptidase family protein 0.014 0.05 0.05
Loa Loa (eye worm) hypothetical protein 0.0453 0.2471 0.2471
Loa Loa (eye worm) hypothetical protein 0.014 0.05 0.05
Echinococcus granulosus Dipeptidyl peptidase 9 0.0647 0.3693 0.3361
Brugia malayi prolyl oligopeptidase family protein 0.014 0.05 0.05
Brugia malayi prolyl oligopeptidase family protein 0.014 0.05 0.05
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0647 0.3693 0.3361
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.014 0.05 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0367 0.193 0.1505
Entamoeba histolytica prolyl oligopeptidase family protein 0.014 0.05 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0367 0.193 0.1505
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0647 0.3693 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.014 0.05 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.014 0.05 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0007 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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