Detailed information for compound 1295470

Basic information

Technical information
  • TDR Targets ID: 1295470
  • Name: 2-(3-methylphenoxy)-N-(4-methylphenyl)-N-(thi ophen-2-ylmethyl)acetamide
  • MW: 351.462 | Formula: C21H21NO2S
  • H donors: 0 H acceptors: 1 LogP: 4.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)N(C(=O)COc1cccc(c1)C)Cc1cccs1
  • InChi: 1S/C21H21NO2S/c1-16-8-10-18(11-9-16)22(14-20-7-4-12-25-20)21(23)15-24-19-6-3-5-17(2)13-19/h3-13H,14-15H2,1-2H3
  • InChiKey: IHZJACYAPIVPKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-methylphenoxy)-N-(4-methylphenyl)-N-(2-thienylmethyl)acetamide
  • 2-(3-methylphenoxy)-N-(4-methylphenyl)-N-(thiophen-2-ylmethyl)ethanamide
  • D339-0206
  • NCGC00119049-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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 MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi DNA polymerase kappa, putative 0.0111 0.7047 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.3809 0.228
Trypanosoma brucei DNA polymerase kappa, putative 0.0067 0.3238 0.4161
Trypanosoma brucei DNA polymerase IV, putative 0.0111 0.7047 1
Schistosoma mansoni DNA polymerase eta 0.0053 0.1981 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0053 0.1981 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0067 0.3238 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0051 0.1781 0.1927
Trypanosoma brucei unspecified product 0.0096 0.5791 0.8073
Echinococcus multilocularis dna polymerase kappa 0.0111 0.7047 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0111 0.7047 1
Leishmania major DNA polymerase kappa, putative 0.0067 0.3238 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0111 0.7047 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1
Trypanosoma brucei DNA polymerase IV, putative 0.0111 0.7047 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1
Trypanosoma brucei DNA polymerase eta, putative 0.0053 0.1981 0.2234
Trypanosoma brucei DNA polymerase kappa, putative 0.0074 0.3809 0.5036
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1
Mycobacterium ulcerans DNA polymerase IV 0.0111 0.7047 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0111 0.7047 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0053 0.1981 0.5
Echinococcus granulosus dna polymerase kappa 0.0111 0.7047 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0051 0.1781 0.1927
Brugia malayi polk-prov protein 0.0074 0.3809 0.228
Trypanosoma cruzi DNA polymerase kappa, putative 0.0111 0.7047 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0051 0.1781 0.1927
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0067 0.3238 1
Trypanosoma brucei DNA polymerase IV, putative 0.0096 0.5791 0.8073
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0111 0.7047 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0074 0.3809 0.5036
Giardia lamblia DINP protein human, muc B family 0.0067 0.3238 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1
Mycobacterium ulcerans DNA polymerase IV 0.0111 0.7047 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0053 0.1981 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0111 0.7047 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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
Potency (functional) 35.4813 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) 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 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
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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