Detailed information for compound 1427842

Basic information

Technical information
  • TDR Targets ID: 1427842
  • Name: N-[(4-dimethylaminophenyl)methyl]-N-(1,1-diox othiolan-3-yl)-4-methoxybenzamide
  • MW: 402.507 | Formula: C21H26N2O4S
  • H donors: 0 H acceptors: 3 LogP: 2.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)N(C1CCS(=O)(=O)C1)Cc1ccc(cc1)N(C)C
  • InChi: 1S/C21H26N2O4S/c1-22(2)18-8-4-16(5-9-18)14-23(19-12-13-28(25,26)15-19)21(24)17-6-10-20(27-3)11-7-17/h4-11,19H,12-15H2,1-3H3
  • InChiKey: DPKIQNRSUDLYPY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-dimethylaminophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxy-benzamide
  • N-[(4-dimethylaminophenyl)methyl]-N-(1,1-dioxo-3-thiolanyl)-4-methoxybenzamide
  • N-(1,1-diketothiolan-3-yl)-N-(4-dimethylaminobenzyl)-4-methoxy-benzamide
  • EU-0083705
  • SMR000034966
  • AF-399/42093487
  • MLS000080326
  • STOCK4S-02527

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C 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
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, 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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi intermediate filament 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor 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
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical 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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein 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
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0045 0.0889 0.2537
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0034 0.0459 0.1223
Schistosoma mansoni intermediate filament proteins 0.0033 0.0384 0.1154
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0286 0.0858
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.126 0.6526
Leishmania major hypothetical protein, conserved 0.01 0.3194 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Echinococcus multilocularis lamin 0.0033 0.0384 0.0384
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0384 0.2258
Echinococcus granulosus lamin 0.0033 0.0384 0.0384
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0286 0.168
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0064 0.1702 0.524
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.043 0.2526
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0045 0.0889 0.3608
Loa Loa (eye worm) hypothetical protein 0.0034 0.043 0.2526
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.003 0.0286 0.0286
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0064 0.1702 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0286 0.168
Loa Loa (eye worm) hypothetical protein 0.0034 0.0459 0.2697
Schistosoma mansoni fkbp-rapamycin associated protein 0.003 0.0286 0.0858
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Loa Loa (eye worm) hypothetical protein 0.0033 0.0384 0.2258
Loa Loa (eye worm) hypothetical protein 0.0032 0.0359 0.2112
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Loa Loa (eye worm) hypothetical protein 0.003 0.0286 0.168
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2084 0.6258
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0103 0.3331 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Echinococcus granulosus lamin dm0 0.0033 0.0384 0.0384
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0045 0.0889 0.2668
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.126 0.3831
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2084 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.0728 0.4276
Leishmania major phosphatidylinositol 3-kinase, putative 0.0054 0.126 0.3831
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0384 0.2258
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0054 0.126 0.3831
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.003 0.0286 0.0695
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.126 0.3671
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Echinococcus multilocularis lamin dm0 0.0033 0.0384 0.0384
Toxoplasma gondii target of rapamycin (TOR), putative 0.0054 0.126 0.5017
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0263 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.126 0.3671
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.126 0.3831
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0103 0.3331 1
Echinococcus granulosus serine protein kinase ATM 0.0045 0.0889 0.0889
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2084 0.2084
Echinococcus granulosus intermediate filament protein 0.0033 0.0384 0.0384
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.126 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0286 0.168
Toxoplasma gondii FATC domain-containing protein 0.0045 0.0889 0.2773
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0286 0.168
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0103 0.3331 0.3331
Entamoeba histolytica hypothetical protein 0.0045 0.0889 0.6189
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0103 0.3331 0.3331
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2084 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2084 0.6461
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.126 0.3783
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.126 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.126 0.3783
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Schistosoma mansoni lamin 0.0033 0.0384 0.1154
Onchocerca volvulus 0.0033 0.0384 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2084 0.6258
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.126 0.126
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0384 0.1154
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trypanosoma cruzi target of rapamycin kinase 3 0.0054 0.126 0.3671
Echinococcus granulosus serine:threonine protein kinase SMG1 0.003 0.0286 0.0286
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.0889 0.5222
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0045 0.0889 0.2668
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.126 1
Giardia lamblia GTOR 0.0054 0.126 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Schistosoma mansoni lamin 0.0033 0.0384 0.1154
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0103 0.3331 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0054 0.126 0.6526
Echinococcus multilocularis musashi 0.0033 0.0384 0.0384
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2084 0.5
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0041 0.0728 0.4536
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Onchocerca volvulus 0.0033 0.0384 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.126 0.7404
Loa Loa (eye worm) phosphatidylinositol 3 0.0064 0.1702 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.043 0.2526
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.126 0.7404
Trypanosoma cruzi hypothetical protein, conserved 0.009 0.2764 0.8269
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0103 0.3331 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0054 0.126 0.6526
Brugia malayi intermediate filament protein 0.0033 0.0384 0.1154
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0286 0.168
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2084 0.2084
Echinococcus multilocularis serine protein kinase ATM 0.0045 0.0889 0.0889
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.126 0.126
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.1702 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0286 0.168
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2084 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2084 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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