Detailed information for compound 811174

Basic information

Technical information
  • TDR Targets ID: 811174
  • Name: 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid
  • MW: 250.317 | Formula: C12H14N2O2S
  • H donors: 1 H acceptors: 3 LogP: 2.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nc2c(n1CCC(=O)O)cccc2
  • InChi: 1S/C12H14N2O2S/c1-2-17-12-13-9-5-3-4-6-10(9)14(12)8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
  • InChiKey: PPQRWDAQXQFDAT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-(ethylthio)-1-benzimidazolyl]propanoic acid
  • 3-[2-(ethylthio)benzimidazol-1-yl]propionic acid
  • Oprea1_652715
  • ST5232816
  • BIM-0009768.P001
  • BAS 00511060
  • CBMicro_009701
  • SMR000009039
  • 3-(2-Ethylsulfanyl-benzoimidazol-1-yl)-propionic acid
  • MLS000027845
  • Oprea1_197148

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum alpha tubulin 2 0.0491 0.3971 0.3645
Schistosoma mansoni hypothetical protein 0.0205 0.0692 0.0188
Echinococcus multilocularis Tubulin beta 2C chain 0.1017 1 1
Loa Loa (eye worm) tubulin alpha chain 0.0491 0.3971 0.3971
Trypanosoma cruzi tubulin gamma chain 0.0435 0.3335 0.2974
Echinococcus multilocularis beta tubulin 0.1017 1 1
Leishmania major beta tubulin 0.1017 1 1
Echinococcus granulosus geminin 0.0205 0.0692 0.0188
Trichomonas vaginalis tubulin, putative 0.1017 1 1
Plasmodium vivax tubulin beta chain, putative 0.1017 1 1
Leishmania major beta tubulin 0.1017 1 1
Echinococcus multilocularis hypothetical protein 0.0491 0.3971 0.3645
Echinococcus granulosus tubulin alpha chain 0.0491 0.3971 0.3645
Loa Loa (eye worm) tubulin beta-1 chain 0.1017 1 1
Brugia malayi Tubulin alpha chain 0.0189 0.0514 0.0514
Trypanosoma brucei epsilon tubulin 0.0435 0.3335 0.2974
Trichomonas vaginalis tubulin beta chain, putative 0.0491 0.3971 0.3645
Loa Loa (eye worm) BEN-1 protein 0.1017 1 1
Loa Loa (eye worm) tubulin gamma chain 0.0435 0.3335 0.3335
Schistosoma mansoni tubulin subunit alpha 0.0491 0.3971 0.3645
Echinococcus multilocularis Tubulin beta 2C chain 0.1017 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0491 0.3971 0.3645
Leishmania major beta tubulin 0.1017 1 1
Loa Loa (eye worm) tubulin alpha-3 chain 0.0245 0.115 0.115
Plasmodium falciparum alpha tubulin 1 0.0491 0.3971 0.3645
Echinococcus granulosus tubulin alpha 0.0435 0.3335 0.2974
Leishmania major beta tubulin 0.1017 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.0491 0.3971 0.3645
Brugia malayi Tubulin beta chain 0.0189 0.0514 0.0514
Echinococcus multilocularis geminin 0.0205 0.0692 0.0188
Mycobacterium tuberculosis Cell division protein FtsZ 0.0189 0.0514 0.5
Echinococcus multilocularis beta tubulin 0.1017 1 1
Giardia lamblia Alpha-tubulin 0.0491 0.3971 0.3645
Echinococcus granulosus tubulin beta 4A class IVa 0.1017 1 1
Echinococcus granulosus tubulin beta 1 chain 0.1017 1 1
Echinococcus multilocularis tubulin alpha 0.0435 0.3335 0.2974
Echinococcus granulosus tubulin gamma 1 chain 0.0435 0.3335 0.2974
Trichomonas vaginalis tubulin gamma chain, putative 0.1017 1 1
Echinococcus multilocularis tubulin alpha chain 0.0491 0.3971 0.3645
Leishmania major beta tubulin 0.1017 1 1
Schistosoma mansoni tubulin subunit beta 0.1017 1 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0189 0.0514 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.1017 1 1
Brugia malayi Tubulin alpha chain 0.0491 0.3971 0.3971
Trypanosoma brucei alpha tubulin, putative 0.0246 0.117 0.0692
Echinococcus multilocularis tubulin subunit beta 0.1017 1 1
Schistosoma mansoni tubulin subunit alpha 0.0491 0.3971 0.3645
Echinococcus multilocularis tubulin alpha chain 0.0491 0.3971 0.3645
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin alpha chain, putative 0.1017 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin beta chain, putative 0.1017 1 1
Leishmania major beta tubulin 0.1017 1 1
Mycobacterium ulcerans cell division protein FtsZ 0.0189 0.0514 0.5
Brugia malayi beta-tubulin, identical 0.1017 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0491 0.3971 0.3645
Echinococcus multilocularis tubulin alpha 3 chain 0.0491 0.3971 0.3645
Echinococcus multilocularis Tubulin beta 2C chain 0.1017 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.1017 1 1
Echinococcus granulosus peroxisome assembly protein 26 0.0491 0.3971 0.3645
Echinococcus multilocularis Tubulin alpha 1 chain 0.0491 0.3971 0.3645
Echinococcus multilocularis tubulin subunit TubB 0.0491 0.3971 0.3645
Leishmania major beta tubulin 0.1017 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.1017 1 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0302 0.1806 0.1806
Echinococcus granulosus tubulin alpha chain 0.0491 0.3971 0.3645
Trypanosoma brucei epsilon tubulin 0.0435 0.3335 0.2974
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0245 0.115 0.0671
Leishmania major beta tubulin 0.1017 1 1
Toxoplasma gondii beta-tubulin, putative 0.1017 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0491 0.3971 0.3971
Echinococcus granulosus Tubulin beta 2C chain 0.1017 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0491 0.3971 0.3645
Trypanosoma brucei alpha tubulin 0.0491 0.3971 0.3645
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Leishmania major beta tubulin 0.1017 1 1
Trypanosoma brucei epsilon tubulin 0.0435 0.3335 0.2974
Entamoeba histolytica tubulin alpha-1 chain 0.0491 0.3971 0.0955
Brugia malayi tubulin alpha-2 chain 0.0491 0.3971 0.3971
Trypanosoma brucei tubulin gamma chain 0.0435 0.3335 0.2974
Echinococcus granulosus tubulin alpha chain 0.0491 0.3971 0.3645
Schistosoma mansoni alpha tubulin 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin beta chain, putative 0.0491 0.3971 0.3645
Giardia lamblia Alpha-tubulin 0.0491 0.3971 0.3645
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0435 0.3335 0.2974
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0491 0.3971 0.3645
Mycobacterium leprae cell division protein FtsZ 0.0189 0.0514 0.5
Trypanosoma brucei beta tubulin 0.1017 1 1
Onchocerca volvulus 0.0246 0.117 0.5
Giardia lamblia Gamma tubulin 0.0435 0.3335 0.2974
Trypanosoma brucei beta tubulin 0.1017 1 1
Schistosoma mansoni tubulin subunit alpha 0.0491 0.3971 0.3645
Echinococcus multilocularis Tubulin alpha 1 chain 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin beta chain, putative 0.0491 0.3971 0.3645
Loa Loa (eye worm) alpha-tubulin 0.0491 0.3971 0.3971
Schistosoma mansoni tubulin subunit beta 0.1017 1 1
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Echinococcus granulosus tubulin subunit TubB 0.0491 0.3971 0.3645
Giardia lamblia Beta tubulin 0.1017 1 1
Echinococcus multilocularis tubulin alpha chain 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin alpha chain, putative 0.0246 0.117 0.0692
Trypanosoma brucei alpha tubulin 0.0491 0.3971 0.3645
Echinococcus multilocularis tubulin, beta 4A class IVa 0.1017 1 1
Echinococcus granulosus tubulin alpha chain 0.0491 0.3971 0.3645
Toxoplasma gondii beta tubulin 0.1017 1 1
Brugia malayi Tubulin beta chain 0.0246 0.117 0.117
Leishmania major beta tubulin 0.1017 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.1017 1 1
Brugia malayi Cell division protein ftsZ 0.0189 0.0514 0.0514
Leishmania major beta tubulin 0.1017 1 1
Schistosoma mansoni alpha tubulin 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0302 0.1806 0.1363
Entamoeba histolytica tubulin alpha chain, putative 0.0491 0.3971 0.0955
Trichomonas vaginalis tubulin alpha chain, putative 0.0246 0.117 0.0692
Plasmodium falciparum tubulin epsilon chain, putative 0.0435 0.3335 0.2974
Loa Loa (eye worm) tubulin alpha chain 0.0491 0.3971 0.3971
Loa Loa (eye worm) tubulin beta-2A chain 0.1017 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.1017 1 1
Leishmania major gamma-tubulin 0.0435 0.3335 0.2974
Giardia lamblia Beta tubulin 0.1017 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0246 0.117 0.0692
Echinococcus granulosus beta tubulin 0.1017 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.1017 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 0.1806 0.1806
Trypanosoma cruzi epsilon tubulin, putative 0.0435 0.3335 0.2974
Echinococcus granulosus tubulin alpha 3 chain 0.0491 0.3971 0.3645
Loa Loa (eye worm) tubulin alpha 2 0.0302 0.1806 0.1806
Leishmania major epsilon tubulin, putative 0.0435 0.3335 0.2974
Loa Loa (eye worm) alpha-tubulin 0.0491 0.3971 0.3971
Echinococcus multilocularis tubulin alpha 1C chain 0.0491 0.3971 0.3645
Loa Loa (eye worm) hypothetical protein 0.0491 0.3971 0.3971
Echinococcus granulosus Tubulin beta 2C chain 0.1017 1 1
Trypanosoma cruzi alpha tubulin, putative 0.0491 0.3971 0.3645
Plasmodium vivax tubulin alpha chain, putative 0.0491 0.3971 0.3645
Echinococcus granulosus alpha tubulin 0.0491 0.3971 0.3645
Brugia malayi alpha-tubulin 0.0491 0.3971 0.3971
Leishmania major beta tubulin 0.1017 1 1
Brugia malayi tubulin alpha chain - mouse 0.0491 0.3971 0.3971
Echinococcus granulosus tubulin alpha chain 0.0491 0.3971 0.3645
Echinococcus granulosus Tubulin alpha 1 chain 0.0491 0.3971 0.3645
Leishmania major beta tubulin 0.1017 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0491 0.3971 0.3645
Treponema pallidum cell division protein FtsZ 0.0189 0.0514 0.5
Loa Loa (eye worm) tubulin beta chain 0.1017 1 1
Entamoeba histolytica tubulin family protein 0.1017 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0246 0.117 0.0692
Plasmodium vivax tubulin epsilon chain, putative 0.0435 0.3335 0.2974
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Schistosoma mansoni tubulin subunit beta 0.1017 1 1
Giardia lamblia Beta tubulin 0.1017 1 1
Trypanosoma cruzi beta tubulin, putative 0.1017 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.1017 1 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.115 0.115
Echinococcus multilocularis tubulin alpha chain 0.0491 0.3971 0.3645
Plasmodium falciparum tubulin gamma chain 0.0435 0.3335 0.2974
Leishmania major beta tubulin 0.1017 1 1
Schistosoma mansoni alpha tubulin 0.0491 0.3971 0.3645
Brugia malayi Tubulin gamma chain 0.0435 0.3335 0.3335
Trichomonas vaginalis tubulin epsilon chain, putative 0.1017 1 1
Schistosoma mansoni tubulin subunit epsilon 0.0435 0.3335 0.2974
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Plasmodium falciparum tubulin beta chain 0.1017 1 1
Trypanosoma brucei beta tubulin 0.1017 1 1
Echinococcus multilocularis tubulin alpha chain 0.0491 0.3971 0.3645
Echinococcus multilocularis peroxisome assembly protein 26 0.0491 0.3971 0.3645
Trypanosoma cruzi epsilon tubulin, putative 0.0435 0.3335 0.2974
Trichomonas vaginalis tubulin gamma chain, putative 0.0435 0.3335 0.2974
Echinococcus multilocularis tubulin epsilon chain 0.0435 0.3335 0.2974
Plasmodium vivax tubulin gamma chain, putative 0.0435 0.3335 0.2974
Loa Loa (eye worm) beta-tubulin 0.1017 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0302 0.1806 0.1806
Schistosoma mansoni tubulin subunit beta 0.1017 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0435 0.3335 0.2974
Entamoeba histolytica tubulin family protein 0.1017 1 1
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Trypanosoma brucei beta tubulin 0.0435 0.3335 0.2974
Trichomonas vaginalis tubulin epsilon chain, putative 0.0491 0.3971 0.3645
Echinococcus granulosus tubulin epsilon chain 0.0435 0.3335 0.2974
Echinococcus granulosus tubulin subunit beta 0.1017 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0491 0.3971 0.3645
Leishmania major beta tubulin 0.1017 1 1
Leishmania major beta tubulin 0.1017 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0692 0.0188
Trypanosoma brucei beta tubulin 0.1017 1 1
Toxoplasma gondii beta-1 tubulin, putative 0.1017 1 1
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Brugia malayi Tubulin alpha-2 chain 0.0491 0.3971 0.3971
Trichomonas vaginalis tubulin beta chain, putative 0.0246 0.117 0.0692
Echinococcus granulosus tubulin alpha 3 chain 0.0491 0.3971 0.3645
Toxoplasma gondii alpha-tubulin I, putative 0.0491 0.3971 0.3645
Echinococcus multilocularis tubulin gamma 1 chain 0.0435 0.3335 0.2974
Echinococcus multilocularis Tubulin alpha 1 chain 0.0491 0.3971 0.3645
Loa Loa (eye worm) tubulin beta chain 0.0189 0.0514 0.0514
Loa Loa (eye worm) BEN-1 protein 0.1017 1 1
Trichomonas vaginalis tubulin, putative 0.0246 0.117 0.0692
Trichomonas vaginalis tubulin beta chain, putative 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin beta chain, putative 0.0491 0.3971 0.3645
Schistosoma mansoni tubulin subunit gamma 0.0435 0.3335 0.2974
Schistosoma mansoni tubulin subunit beta 0.1017 1 1
Trypanosoma brucei alpha tubulin 0.0491 0.3971 0.3645
Brugia malayi Tubulin alpha-2 chain 0.0491 0.3971 0.3971
Echinococcus granulosus beta tubulin 0.1017 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.1017 1 1
Schistosoma mansoni tubulin subunit beta 0.1017 1 1
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Plasmodium vivax tubulin alpha chain, putative 0.0491 0.3971 0.3645
Leishmania major beta tubulin 0.1017 1 1
Trichomonas vaginalis tubulin, putative 0.0246 0.117 0.0692
Trypanosoma brucei alpha tubulin 0.0491 0.3971 0.3645
Echinococcus granulosus Tubulin alpha 1 chain 0.0491 0.3971 0.3645
Trichomonas vaginalis tubulin alpha chain, putative 0.0435 0.3335 0.2974
Leishmania major beta tubulin 0.1017 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0491 0.3971 0.3645
Leishmania major alpha tubulin 0.0491 0.3971 0.3645
Leishmania major alpha tubulin 0.0491 0.3971 0.3645

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 1.8356 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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