Detailed information for compound 1399168

Basic information

Technical information
  • TDR Targets ID: 1399168
  • Name: 1-[(3-methylphenyl)methyl]-2-thiophen-2-ylben zimidazole
  • MW: 304.409 | Formula: C19H16N2S
  • H donors: 0 H acceptors: 1 LogP: 4.78 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)Cn1c(nc2c1cccc2)c1cccs1
  • InChi: 1S/C19H16N2S/c1-14-6-4-7-15(12-14)13-21-17-9-3-2-8-16(17)20-19(21)18-10-5-11-22-18/h2-12H,13H2,1H3
  • InChiKey: XQCXRUNMZXRZBK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(3-methylphenyl)methyl]-2-(2-thienyl)benzimidazole
  • 1-(3-methylbenzyl)-2-(2-thienyl)benzimidazole
  • 1-[(3-methylphenyl)methyl]-2-thiophen-2-yl-benzimidazole
  • ZINC00099128
  • A2931/0123371
  • NCGC00101356-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0203 0.6548 0.8406
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0203 0.6548 0.8024
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Leishmania major prostaglandin f synthase, putative 0.023 0.7789 1
Plasmodium falciparum aldo-keto reductase, putative 0.0203 0.6548 1
Plasmodium vivax aldehyde reductase, putative 0.0203 0.6548 1
Brugia malayi NADH-dependent xylose reductase 0.0203 0.6548 0.8024
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.023 0.7789 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Echinococcus granulosus hypothetical protein 0.023 0.7789 1
Mycobacterium tuberculosis Probable oxidoreductase 0.023 0.7789 0.7789
Loa Loa (eye worm) oxidoreductase 0.023 0.7789 1
Trypanosoma cruzi aldo/keto reductase, putative 0.023 0.7789 1
Mycobacterium leprae Possible oxidoreductase 0.0203 0.6548 0.8406
Leishmania major aldo-keto reductase-like protein 0.023 0.7789 1
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0203 0.6548 0.8024
Mycobacterium ulcerans hypothetical protein 0.0203 0.6548 0.8024
Schistosoma mansoni aldo-keto reductase 0.023 0.7789 1
Mycobacterium ulcerans oxidoreductase 0.023 0.7789 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0203 0.6548 0.8024
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.023 0.7789 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Toxoplasma gondii aldo-keto reductase 0.0203 0.6548 0.8024
Echinococcus granulosus aldo keto reductase 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0203 0.6548 0.8406
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Onchocerca volvulus 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Onchocerca volvulus 0.023 0.7789 1
Loa Loa (eye worm) oxidoreductase 0.023 0.7789 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0203 0.6548 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.023 0.7789 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.023 0.7789 1
Onchocerca volvulus 0.023 0.7789 1
Trichomonas vaginalis aldo/keto reductase, putative 0.023 0.7789 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.023 0.7789 1
Trypanosoma cruzi aldo-keto reductase 0.023 0.7789 1
Onchocerca volvulus 0.023 0.7789 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.023 0.7789 1
Schistosoma mansoni aldo-keto reductase 0.023 0.7789 1
Trichomonas vaginalis aldo/keto reductase, putative 0.023 0.7789 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.1507 0.1935
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.1507 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Trypanosoma brucei prostaglandin f synthase 0.023 0.7789 1
Loa Loa (eye worm) hypothetical protein 0.023 0.7789 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.1507 0.1935
Giardia lamblia Aldose reductase 0.023 0.7789 0.5
Mycobacterium tuberculosis Conserved protein 0.0203 0.6548 0.6548
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.1507 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Loa Loa (eye worm) oxidoreductase 0.023 0.7789 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.1507 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Trypanosoma brucei aldo-keto reductase, putative 0.023 0.7789 1
Entamoeba histolytica aldose reductase, putative 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase 0.023 0.7789 1
Entamoeba histolytica aldose reductase, putative 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase 0.023 0.7789 1
Toxoplasma gondii aldose reductase, putative 0.023 0.7789 1
Loa Loa (eye worm) oxidoreductase 0.023 0.7789 1
Onchocerca volvulus 0.023 0.7789 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Trichomonas vaginalis aldo/keto reductase, putative 0.023 0.7789 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Entamoeba histolytica aldose reductase, putative 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase 0.023 0.7789 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.1507 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.7789 1
Onchocerca volvulus 0.023 0.7789 1
Schistosoma mansoni potassium channel beta 0.0203 0.6548 0.8024
Loa Loa (eye worm) oxidoreductase 0.023 0.7789 1
Plasmodium falciparum aldehyde reductase, putative 0.0203 0.6548 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.7789 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.7789 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.1507 0.1935
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0203 0.6548 0.8024
Giardia lamblia Aldose reductase 0.023 0.7789 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.023 0.7789 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0203 0.6548 0.8406
Schistosoma mansoni pol-related 0.023 0.7789 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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