Detailed information for compound 1414853

Basic information

Technical information
  • TDR Targets ID: 1414853
  • Name: 2-thiophen-2-yl-1-(thiophen-2-ylmethyl)benzim idazole
  • MW: 296.41 | Formula: C16H12N2S2
  • H donors: 0 H acceptors: 1 LogP: 4.13 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1csc(c1)Cn1c(nc2c1cccc2)c1cccs1
  • InChi: 1S/C16H12N2S2/c1-2-7-14-13(6-1)17-16(15-8-4-10-20-15)18(14)11-12-5-3-9-19-12/h1-10H,11H2
  • InChiKey: MGYSLLZLRSVTRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-thienyl)-1-(2-thienylmethyl)benzimidazole
  • A3280/0139559
  • SMR000072147
  • IFLab1_004955
  • 2-(2-thienyl)-1-(2-thienylmethyl)-1H-benzimidazole
  • MLS000087956
  • ZINC00462534

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 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) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tar DNA binding protein 0.0076 0.2564 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0211 0.0211
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0211 0.0211
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0211 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0211 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0211 0.0822
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0211 0.0211
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0211 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0211 0.0211
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0211 0.0822
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0211 0.0822
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0211 0.0822
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0211 0.0822
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0211 0.0822
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2564 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0211 0.0211
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0211 0.0211
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.2299 0.8969
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0211 0.0822
Loa Loa (eye worm) RNA binding protein 0.0076 0.2564 0.2564
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0211 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0211 0.0211
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2564 0.2564
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0211 0.0211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0211 0.0211
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.2129 0.2129
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0211 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Schistosoma mansoni coup transcription factor 0.0012 0.0211 0.0822
Brugia malayi nuclear receptor NHR-88 0.0012 0.0211 0.0211
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.2299 0.8969
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2564 0.2564
Brugia malayi steroid hormone receptor 0.0012 0.0211 0.0211
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0211 0.0822
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0211 0.0822
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0211 0.0211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0211 0.0211
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.2299 0.8969
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2564 0.2564
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0211 0.0822
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0211 0.0822
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.2299 0.5
Onchocerca volvulus 0.0012 0.0211 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0211 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0211 0.0822
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0211 0.0822
Brugia malayi nuclear hormone receptor 0.0012 0.0211 0.0211
Brugia malayi TAR-binding protein 0.0076 0.2564 0.2564
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0211 0.0211
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.2299 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0211 0.0211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Brugia malayi RNA binding protein 0.0076 0.2564 0.2564
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0211 0.0822
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0211 0.0822
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0211 0.0822
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0211 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0211 0.0211
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.2299 0.2299
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.2299 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0211 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0211 0.0211
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0211 0.0822
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0211 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0211 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0211 0.0211
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0211 0.0822
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.2299 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0211 0.0822
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0211 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0211 0.0822
Brugia malayi ecdysteroid receptor 0.0012 0.0211 0.0211
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0211 0.0822
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0211 0.0822
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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