Detailed information for compound 912098

Basic information

Technical information
  • TDR Targets ID: 912098
  • Name: 2-[2-[2-(phenoxy)ethylsulfanyl]benzimidazol-1 -yl]acetic acid
  • MW: 328.386 | Formula: C17H16N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cn1c(SCCOc2ccccc2)nc2c1cccc2
  • InChi: 1S/C17H16N2O3S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)23-11-10-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
  • InChiKey: DIFSJPMGIJWIGW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[2-(phenoxy)ethylthio]-1-benzimidazolyl]acetic acid
  • 2-[2-[2-(phenoxy)ethylthio]benzimidazol-1-yl]acetic acid
  • 2-[2-[2-(phenoxy)ethylsulfanyl]benzimidazol-1-yl]ethanoic acid
  • MLS000060875
  • BAS 00450543
  • [2-(2-Phenoxy-ethylsulfanyl)-benzoimidazol-1-yl]-acetic acid
  • SMR000069740
  • {2-[(2-phenoxyethyl)thio]-1H-benzimidazol-1-yl}acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin D2 receptor 2 Starlite/ChEMBL References
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No 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
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
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0566 0.9183 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0164 0.2377 0.2377
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.005 0.0452 0.2222
Loa Loa (eye worm) isocitrate dehydrogenase 0.005 0.0452 0.0452
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.095 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.256 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0164 0.2377 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0518 0.836 0.836
Loa Loa (eye worm) hypothetical protein 0.0518 0.836 0.836
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.095 0.5123
Brugia malayi hypothetical protein 0.0083 0.1015 0.1015
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.095 0.3075
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0566 0.9183 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.2706 0.2706
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.095 0.5123
Plasmodium falciparum ataxin-2 like protein, putative 0.0129 0.1788 1
Brugia malayi latrophilin 2 splice variant baaae 0.0354 0.5591 0.5591
Brugia malayi Latrophilin receptor protein 2 0.0164 0.2377 0.2377
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.0452 0.2222
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0566 0.9183 1
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.0452 0.2222
Brugia malayi N-terminal motif family protein 0.0183 0.2706 0.2706
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0164 0.2377 1
Brugia malayi Smad1 0.0042 0.0316 0.0316
Trypanosoma cruzi PAB1-binding protein , putative 0.0129 0.1788 0.6336
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.005 0.0452 0.0659
Loa Loa (eye worm) hypothetical protein 0.0079 0.095 0.095
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0566 0.9183 0.9183
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0488 0.0832
Brugia malayi hypothetical protein 0.0129 0.1788 0.1788
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0566 0.9183 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0566 0.9183 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0164 0.2377 0.2377
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0452 0.0659
Plasmodium vivax ataxin-2 like protein, putative 0.0129 0.1788 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0058 0.0586 0.1307
Loa Loa (eye worm) MH2 domain-containing protein 0.0615 1 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0488 0.0832
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0488 0.4744
Onchocerca volvulus 0.0566 0.9183 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0488 0.0062
Echinococcus granulosus GPCR family 2 0.0164 0.2377 1
Leishmania major hypothetical protein, conserved 0.0129 0.1788 0.6336
Plasmodium falciparum ataxin-2 like protein, putative 0.0129 0.1788 1
Schistosoma mansoni hypothetical protein 0.0354 0.5591 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.005 0.0452 0.0257
Loa Loa (eye worm) transcription factor SMAD2 0.0615 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0566 0.9183 1
Schistosoma mansoni hypothetical protein 0.0164 0.2377 0.3908
Brugia malayi MH2 domain containing protein 0.0042 0.0316 0.0316
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0316 0.0316
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.095 0.1202
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.256 1
Echinococcus multilocularis GPCR, family 2 0.0164 0.2377 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.095 0.5123
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0392 0.6232 1
Brugia malayi isocitrate dehydrogenase 0.005 0.0452 0.0452
Trypanosoma cruzi PAB1-binding protein , putative 0.0129 0.1788 0.6336
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.005 0.0452 0.2222
Brugia malayi MH1 domain containing protein 0.0042 0.0316 0.0316
Brugia malayi Isocitrate dehydrogenase 0.005 0.0452 0.0452
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.095 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0518 0.836 0.836
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0566 0.9183 1
Brugia malayi MH1 domain containing protein 0.0042 0.0316 0.0316
Brugia malayi MH2 domain containing protein 0.0042 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0129 0.1788 0.1788
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0164 0.2377 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.095 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.095 0.3075
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0566 0.9183 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0452 0.0659
Schistosoma mansoni hypothetical protein 0.0164 0.2377 0.3908
Toxoplasma gondii LsmAD domain-containing protein 0.0129 0.1788 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.095 0.5
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0175 0.256 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0488 0.0062
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0164 0.2377 1
Trypanosoma brucei PAB1-binding protein , putative 0.0129 0.1788 0.6336
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0058 0.0586 0.1307
Schistosoma mansoni hypothetical protein 0.0058 0.0586 0.0511
Schistosoma mansoni hypothetical protein 0.0164 0.2377 0.3908
Leishmania major hypothetical protein, conserved 0.0175 0.256 1
Loa Loa (eye worm) hypothetical protein 0.0354 0.5591 0.5591
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.095 0.5123
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0566 0.9183 0.9183
Loa Loa (eye worm) hypothetical protein 0.0164 0.2377 0.2377
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.095 1
Brugia malayi Probable ClpP-like protease 0.0079 0.095 0.095
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0566 0.9183 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0316 0.0316
Loa Loa (eye worm) Smad1 0.0042 0.0316 0.0316
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0452 0.0659
Schistosoma mansoni hypothetical protein 0.0164 0.2377 0.3908
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0518 0.836 0.836
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0566 0.9183 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.005 0.0452 0.0659
Echinococcus multilocularis isocitrate dehydrogenase 0.005 0.0452 0.0659

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 590 nM Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells ChEMBL. 22726929
Kd (binding) > 200 uM Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay ChEMBL. 26443011
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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

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

2 literature references were collected for this gene.

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