Detailed information for compound 1324861

Basic information

Technical information
  • TDR Targets ID: 1324861
  • Name: N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)be nzamide
  • MW: 314.359 | Formula: C16H14N2O3S
  • H donors: 2 H acceptors: 1 LogP: 3.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C16H14N2O3S/c19-15(12-4-2-1-3-5-12)18-16(22)17-9-11-6-7-13-14(8-11)21-10-20-13/h1-8H,9-10H2,(H2,17,18,19,22)
  • InChiKey: PBMKKGSVSNVDKN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1,3-benzodioxol-5-ylmethylamino)-thioxomethyl]benzamide
  • N-(1,3-benzodioxol-5-ylmethylthiocarbamoyl)benzamide
  • Oprea1_784896
  • ZINC00472877
  • STK134990
  • N-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonothioyl}benzamide
  • SMR000197545
  • MLS000577834

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus 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
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
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
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.7728 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4795 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.051 0.1064
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.6861 0.8837
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.027 0.5
Brugia malayi glutathione reductase 0.0046 0.2497 0.5207
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Brugia malayi RNA binding protein 0.0076 0.4795 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.2542 0.5302
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.027 0.5
Treponema pallidum NADH oxidase 0.0016 0.027 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4795 0.4795
Brugia malayi Thioredoxin reductase 0.0046 0.2497 0.5207
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.2497 0.5207
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.027 0.027
Echinococcus granulosus GPCR family 2 0.0019 0.051 0.1064
Loa Loa (eye worm) hypothetical protein 0.0019 0.051 0.1064
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.027 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.051 0.1064
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.6861 0.8837
Echinococcus granulosus tar DNA binding protein 0.0076 0.4795 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.2159 0.4503
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.027 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.027 0.0564
Mycobacterium tuberculosis Probable reductase 0.0104 0.6861 0.8837
Toxoplasma gondii thioredoxin reductase 0.0046 0.2497 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.051 0.1064
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.027 0.5
Plasmodium falciparum thioredoxin reductase 0.0046 0.2497 1
Schistosoma mansoni hypothetical protein 0.0019 0.051 0.051
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4795 0.4795
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3579 0.7465
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.027 0.0564
Schistosoma mansoni hypothetical protein 0.0019 0.051 0.051
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.051 0.1064
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.051 0.1064
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.027 0.0564
Plasmodium falciparum glutathione reductase 0.0046 0.2497 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4795 0.4795
Trypanosoma brucei trypanothione reductase 0.0046 0.2497 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.6861 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.7728 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.051 0.1064
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.7728 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2159 0.4503
Plasmodium vivax glutathione reductase, putative 0.0046 0.2497 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.6861 0.8837
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4795 0.4795
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.027 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.2159 0.2159
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.2497 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.051 0.1064
Brugia malayi TAR-binding protein 0.0076 0.4795 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4795 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.051 0.1064
Schistosoma mansoni hypothetical protein 0.0019 0.051 0.051
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.2542 0.5302
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4795 0.4795
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3579 0.7465
Leishmania major trypanothione reductase 0.0046 0.2497 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.2497 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.4795 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3579 0.7465
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.027 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.7728 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.027 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.2497 0.2985
Loa Loa (eye worm) glutathione reductase 0.0046 0.2497 0.5207
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.6861 0.8837
Schistosoma mansoni hypothetical protein 0.0019 0.051 0.051
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4795 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4795 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3579 0.7465
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.027 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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 Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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