Detailed information for compound 1376149

Basic information

Technical information
  • TDR Targets ID: 1376149
  • Name: 2-[3-(3-methylphenoxy)propylsulfanyl]-1H-benz imidazole
  • MW: 298.403 | Formula: C17H18N2OS
  • H donors: 1 H acceptors: 1 LogP: 4.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)OCCCSc1nc2c([nH]1)cccc2
  • InChi: 1S/C17H18N2OS/c1-13-6-4-7-14(12-13)20-10-5-11-21-17-18-15-8-2-3-9-16(15)19-17/h2-4,6-9,12H,5,10-11H2,1H3,(H,18,19)
  • InChiKey: DAHFXZPZJRHHDM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-(3-methylphenoxy)propylthio]-1H-benzimidazole
  • SMR000163020
  • ZINC01926971
  • AF-399/42099796
  • 3-(1H-benzimidazol-2-ylsulfanyl)propyl 3-methylphenyl ether
  • MLS000544148

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1H subunit Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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 %
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
Schistosoma mansoni cpg binding protein 0.0035 0.0417 0.0329
Schistosoma mansoni intermediate filament proteins 0.0033 0.038 0.0285
Echinococcus granulosus dnaJ subfamily B 0.0494 0.8367 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0417 0.0417
Loa Loa (eye worm) hypothetical protein 0.0019 0.0146 0.0144
Echinococcus multilocularis cpg binding protein 0.0037 0.0451 0.0537
Loa Loa (eye worm) hypothetical protein 0.0015 0.0078 0.0076
Echinococcus granulosus GPCR family 2 0.0019 0.0146 0.0172
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.038 0.038
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0417 0.0415
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0859 0.0859
Schistosoma mansoni hypothetical protein 0.0494 0.8367 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0146 0.0146
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.8367 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0588 1 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0146 0.0146
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.3423 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1141 0.1139
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1141 0.121
Loa Loa (eye worm) intermediate filament protein 0.0033 0.038 0.0378
Loa Loa (eye worm) hypothetical protein 0.0041 0.0529 0.0527
Loa Loa (eye worm) RNA binding protein 0.0076 0.1141 0.1139
Loa Loa (eye worm) hypothetical protein 0.0214 0.3525 0.3523
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0859 0.0857
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1141 0.1361
Echinococcus granulosus intermediate filament protein 0.0033 0.038 0.0452
Schistosoma mansoni lamin 0.0033 0.038 0.0285
Schistosoma mansoni cpg binding protein 0.0037 0.0451 0.0371
Schistosoma mansoni lamin 0.0033 0.038 0.0285
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0146 0.0172
Loa Loa (eye worm) hypothetical protein 0.0033 0.038 0.0378
Brugia malayi RNA binding protein 0.0076 0.1141 0.1141
Echinococcus granulosus lamin 0.0033 0.038 0.0452
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0529 0.0529
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1141 0.121
Brugia malayi TAR-binding protein 0.0076 0.1141 0.1141
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0119 0.0116
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1141 0.1139
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.038 0.0378
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0089 0.0103
Echinococcus granulosus lamin dm0 0.0033 0.038 0.0452
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0954 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.1141 0.1361
Onchocerca volvulus 0.0035 0.0417 1
Loa Loa (eye worm) hypothetical protein 0.0588 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0146 0.0172
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0859 0.0859
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1141 0.1141
Echinococcus multilocularis musashi 0.0033 0.038 0.0452
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.109 0.1148
Loa Loa (eye worm) hypothetical protein 0.0032 0.037 0.0368
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0089 0.0103
Echinococcus multilocularis lamin dm0 0.0033 0.038 0.0452
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0214 0.3525 0.3525
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1141 0.121
Loa Loa (eye worm) hypothetical protein 0.0016 0.0089 0.0086
Echinococcus multilocularis lamin 0.0033 0.038 0.0452
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0146 0.0172
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0146 0.0144
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0119 0.0119
Loa Loa (eye worm) hypothetical protein 0.0015 0.0078 0.0076
Echinococcus granulosus cpg binding protein 0.0037 0.0451 0.0537
Loa Loa (eye worm) hypothetical protein 0.006 0.0859 0.0857
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1141 0.121
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1141 0.121
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0146 0.0172
Schistosoma mansoni cpg binding protein 0.0037 0.0451 0.0371
Schistosoma mansoni hypothetical protein 0.0041 0.0529 0.0465
Brugia malayi intermediate filament protein 0.0033 0.038 0.038
Echinococcus multilocularis GPCR, family 2 0.0019 0.0146 0.0172

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 3.47 uM PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] ChEMBL. No reference
Potency (functional) 1 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No 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 Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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