Detailed information for compound 1411200

Basic information

Technical information
  • TDR Targets ID: 1411200
  • Name: 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3 -yl)-N-(thiophen-2-ylmethyl)acetamide
  • MW: 393.52 | Formula: C19H23NO4S2
  • H donors: 0 H acceptors: 3 LogP: 2.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(OCC(=O)N(C2CCS(=O)(=O)C2)Cc2cccs2)cc(c1)C
  • InChi: 1S/C19H23NO4S2/c1-14-8-15(2)10-17(9-14)24-12-19(21)20(11-18-4-3-6-25-18)16-5-7-26(22,23)13-16/h3-4,6,8-10,16H,5,7,11-13H2,1-2H3
  • InChiKey: XNDICKHGHRTAPZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(2-thienylmethyl)acetamide
  • 2-(3,5-dimethylphenoxy)-N-(1,1-dioxo-3-thiolanyl)-N-(2-thienylmethyl)acetamide
  • N-(1,1-diketothiolan-3-yl)-2-(3,5-dimethylphenoxy)-N-(2-thienylmethyl)acetamide
  • 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)ethanamide
  • MLS000040900
  • STOCK4S-05214
  • SMR000043170

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0294 0.3155 0.7721
Mycobacterium ulcerans hypothetical protein 0.0192 0.1798 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0223 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0811 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4086 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1539 0.3767
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0223 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0223 0.0223
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.4086 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1539 0.3767
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0056 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4086 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0223 0.0546
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0056 0 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Giardia lamblia GTOR 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0223 0.0223
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0223 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0056 0 0.5
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0056 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0284 0.3011 0.7369
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1798 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.4086 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1539 0.3767
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.008 0.0195
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0 0.5
Toxoplasma gondii hypothetical protein 0.0059 0.0031 0.1385

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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

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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