Detailed information for compound 1539219

Basic information

Technical information
  • TDR Targets ID: 1539219
  • Name: 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic ac id
  • MW: 236.29 | Formula: C11H12N2O2S
  • H donors: 1 H acceptors: 3 LogP: 2.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nc2c(n1CC(=O)O)cccc2
  • InChi: 1S/C11H12N2O2S/c1-2-16-11-12-8-5-3-4-6-9(8)13(11)7-10(14)15/h3-6H,2,7H2,1H3,(H,14,15)
  • InChiKey: XKQRRVQMZXKVOH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(ethylthio)-1-benzimidazolyl]acetic acid
  • 2-[2-(ethylthio)benzimidazol-1-yl]acetic acid
  • 2-(2-ethylsulfanylbenzimidazol-1-yl)ethanoic acid
  • ST053188
  • ChemDiv3_003001
  • (2-Ethylsulfanyl-benzoimidazol-1-yl)-acetic acid
  • BAS 00385245
  • Oprea1_157289
  • Oprea1_314688
  • EU-0077112
  • MLS000714293
  • SMR000274273

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0031 0.0143 0.0143
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0033 0.0117
Trichomonas vaginalis set domain proteins, putative 0.0287 0.1595 0.8662
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.001 0.0546
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0173 0.0626
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.039 0.1407
Echinococcus multilocularis lamin dm0 0.0031 0.0143 0.0514
Echinococcus multilocularis cpg binding protein 0.0037 0.0173 0.0621
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1765 1 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.001 0.0021 0.0074
Schistosoma mansoni importin beta-1 0.0034 0.0155 0.056
Brugia malayi Pre-SET motif family protein 0.0252 0.1397 0.759
Schistosoma mansoni cpg binding protein 0.0037 0.0173 0.0623
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.0075 0.6071
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0009 0.0046
Brugia malayi RNA, U transporter 1 0.0096 0.0508 0.2756
Schistosoma mansoni lamin 0.0031 0.0143 0.0516
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0037 0.0173 0.0173
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.2773 1
Leishmania major GTP-binding protein, putative 0.0025 0.0105 0.8638
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.0082 0.4695
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.0075 0.6071
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0021 0.0075
Echinococcus granulosus lamin dm0 0.0031 0.0143 0.0514
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0105 0.0377
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0155 1
Brugia malayi AMP-binding enzyme family protein 0.0008 0.001 0.0054
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0155 1
Brugia malayi Importin beta-1 subunit 0.0034 0.0155 0.0842
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0021 0.0074
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0025 0.0105 0.6744
Echinococcus granulosus lamin 0.0031 0.0143 0.0514
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0143 0.0143
Loa Loa (eye worm) hypothetical protein 0.0021 0.0082 0.0081
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.001 0.0054
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0105 0.0377
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0121 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0173 0.0173
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0105 0.8685
Onchocerca volvulus 0.0028 0.0121 0.0701
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0105 0.8685
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0267 0.1451
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.001 0.0546
Echinococcus granulosus cpg binding protein 0.0037 0.0173 0.0621
Brugia malayi AMP-binding enzyme family protein 0.0008 0.001 0.0054
Brugia malayi AMP-binding enzyme family protein 0.0008 0.001 0.0054
Brugia malayi intermediate filament protein 0.0031 0.0143 0.0775
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.0121 0.0606
Loa Loa (eye worm) hypothetical protein 0.0028 0.0121 0.0121
Echinococcus granulosus dnaJ subfamily B 0.0494 0.2773 1
Plasmodium vivax SET domain protein, putative 0.0037 0.0173 1
Schistosoma mansoni cpg binding protein 0.0037 0.0173 0.0623
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0155 0.0559
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0121 0.0657
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0008 0.001 0.0054
Entamoeba histolytica acyl-coA synthetase, putative 0.0028 0.0121 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0267 0.0963
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.001 0.0546
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.001 0.0546
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0155 0.0155
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.0173 0.0624
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.0345 0.0345
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0121 1
Brugia malayi Pre-SET motif family protein 0.0037 0.0173 0.094
Loa Loa (eye worm) hypothetical protein 0.1765 1 1
Loa Loa (eye worm) hypothetical protein 0.1765 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0155 0.0155
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0008 0.001 0.001
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Toxoplasma gondii hypothetical protein 0.1765 1 1
Echinococcus granulosus snurportin 1 0.0359 0.2005 0.723
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0025 0.0105 0.6744
Loa Loa (eye worm) histone methyltransferase 0.0012 0.0033 0.0032
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Echinococcus multilocularis snurportin 1 0.0359 0.2005 0.723
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0121 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0025 0.0105 0.6037
Loa Loa (eye worm) hypothetical protein 0.0021 0.0082 0.0081
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.001 0.0546
Schistosoma mansoni glutaminase 0.033 0.1841 0.664
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0009 0.0046
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0267 0.0963
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.001 0.0546
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Schistosoma mansoni importin-beta 2 0.0006 0 0.0001
Schistosoma mansoni cpg binding protein 0.0035 0.0161 0.0582
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Loa Loa (eye worm) hypothetical protein 0.0008 0.001 0.001
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0121 0.0606
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0009 0.0046
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0009 0.0046
Entamoeba histolytica Ran family GTPase 0.0025 0.0105 0.8638
Schistosoma mansoni ran 0.0025 0.0105 0.0378
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0008 0.001 0.0036
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.1397 0.1397
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0021 0.0074
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.0121 0.0606
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0082 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.0173 0.0624
Schistosoma mansoni intermediate filament proteins 0.0031 0.0143 0.0516
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0267 0.0964
Schistosoma mansoni hypothetical protein 0.0359 0.2005 0.723
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0008 0.001 0.0826
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0021 0.0082 0.0389
Onchocerca volvulus 0.0287 0.1595 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0008 0.001 0.0645
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0008 0.001 0.0645
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0105 0.0105
Echinococcus multilocularis mixed lineage leukemia protein mll 0.001 0.0021 0.0074
Schistosoma mansoni ran 0.0025 0.0105 0.0378
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.0121 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0359 0.2005 0.2004
Loa Loa (eye worm) hypothetical protein 0.0021 0.0082 0.0081
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0119 0.0646
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.006 0.006
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.0173 0.0626
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0025 0.0105 0.0105
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0033 0.0117
Loa Loa (eye worm) hypothetical protein 0.0015 0.0047 0.0047
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0267 0.0964
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0143 0.0775
Schistosoma mansoni acetyl-CoA synthetase 0.0008 0.001 0.0037
Loa Loa (eye worm) hypothetical protein 0.0028 0.0121 0.0121
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0008 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0028 0.0121 0.0121
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0119 0.0646
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0009 0.0046
Loa Loa (eye worm) glutaminase 2 0.033 0.1841 0.1841
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0025 0.0105 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0008 0.001 0.0054
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.0121 0.0606
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.0173 0.0624
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.001 0.0546
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Entamoeba histolytica hypothetical protein 0.0027 0.0119 0.9821
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0267 0.0963
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0121 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0105 0.0568
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0267 0.0964
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.0121 1
Mycobacterium ulcerans glutaminase 0.033 0.1841 1
Mycobacterium ulcerans hypothetical protein 0.0028 0.0121 0.0606
Brugia malayi glutaminase DH11.1 0.033 0.1841 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.0121 1
Schistosoma mansoni lamin 0.0031 0.0143 0.0516
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0008 0.001 0.001
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.001 0.0546
Plasmodium falciparum importin beta, putative 0.0034 0.0155 1
Trichomonas vaginalis helicase, putative 0.0008 0.0009 0.0046
Brugia malayi AMP-binding enzyme family protein 0.0008 0.001 0.0054
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.006 0.0324
Leishmania major importin beta-1 subunit, putative 0.0027 0.0119 0.9821
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.001 0.0546
Echinococcus granulosus intermediate filament protein 0.0031 0.0143 0.0514
Plasmodium vivax importin-beta 2, putative 0.0034 0.0155 0.8952
Loa Loa (eye worm) hypothetical protein 0.0015 0.005 0.005
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.001 0.0546
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0008 0.001 0.001
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0009 0.0046
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.0121 0.0606
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0173 0.0626
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.001 0.0546
Loa Loa (eye worm) oxidoreductase 0.0008 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0082 0.0081
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0082 0.6617
Echinococcus multilocularis lamin 0.0031 0.0143 0.0514
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0121 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.0075 0.6071
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0009 0.0046
Loa Loa (eye worm) hypothetical protein 0.0031 0.014 0.0139
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.005 0.0181
Echinococcus granulosus importin subunit beta 1 0.0034 0.0155 0.0559
Onchocerca volvulus 0.0031 0.0143 0.0837
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0008 0.001 0.0645
Loa Loa (eye worm) hypothetical protein 0.0021 0.0082 0.0081
Loa Loa (eye worm) glutaminase 0.033 0.1841 0.1841
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0162 0.0582
Trichomonas vaginalis ran, putative 0.0025 0.0105 0.0568
Plasmodium vivax acetyl-CoA synthetase, putative 0.0008 0.001 0.0577
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0267 0.0963
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0008 0.001 0.001
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0119 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.001 0.0054
Schistosoma mansoni hypothetical protein 0.0494 0.2773 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0121 0.0657
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0009 0.0046
Leishmania major acetyl-CoA synthetase, putative 0.0008 0.001 0.0826
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0121 1
Trichomonas vaginalis glutaminase, putative 0.033 0.1841 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0047 0.0047
Onchocerca volvulus 0.0035 0.0161 0.0953
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0009 0.0046
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0119 0.0646
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.0082 0.5244
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0121 0.0606
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0267 0.0267
Brugia malayi F/Y-rich N-terminus family protein 0.0012 0.0032 0.0172
Leishmania major acetyl-CoA synthetase, putative 0.0008 0.001 0.0826
Onchocerca volvulus 0.0037 0.0173 0.1029
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0008 0.001 0.0826
Brugia malayi CXXC zinc finger family protein 0.0035 0.0161 0.0875
Echinococcus multilocularis musashi 0.0031 0.0143 0.0514
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0173 0.0626
Toxoplasma gondii propionate-CoA ligase 0.0008 0.001 0.001
Onchocerca volvulus 0.0031 0.0143 0.0837
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.0075 0.6071
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.005 0.0181
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0008 0.001 0.0036
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0121 0.0606
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0143 0.0143
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0121 0.0657

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 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

No literature references available for this target.

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