Detailed information for compound 1252025

Basic information

Technical information
  • TDR Targets ID: 1252025
  • Name: 2-methyl-N-[5-(methyl-(phenylmethyl)sulfamoyl )-1,3,4-thiadiazol-2-yl]benzamide
  • MW: 402.491 | Formula: C18H18N4O3S2
  • H donors: 1 H acceptors: 5 LogP: 2.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1C)Nc1nnc(s1)S(=O)(=O)N(Cc1ccccc1)C
  • InChi: 1S/C18H18N4O3S2/c1-13-8-6-7-11-15(13)16(23)19-17-20-21-18(26-17)27(24,25)22(2)12-14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,19,20,23)
  • InChiKey: NLCVDDKDMIAALK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-(benzyl-methyl-sulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methyl-benzamide
  • E157-7813
  • NCGC00120894-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0364 0.0364
Entamoeba histolytica hypothetical protein 0.0035 0.0316 0.0854
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0316 0.0854
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.3705 0.3705
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0364 0.0364
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.6551 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0364 0.0364
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.645 0.9844
Brugia malayi 6-phosphofructokinase 0.0105 0.3705 0.4257
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.645 0.7465
Echinococcus granulosus 6 phosphofructokinase 0.0105 0.3705 0.5738
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0364 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0316 0.0477
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0028 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0316 0.0854
Leishmania major ATP-dependent phosphofructokinase 0.0105 0.3705 1
Schistosoma mansoni 6-phosphofructokinase 0.0105 0.3705 0.5614
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0105 0.3705 1
Entamoeba histolytica hypothetical protein 0.0035 0.0316 0.0854
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0105 0.3705 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0364 0.0353
Brugia malayi phosphofructokinase 0.0105 0.3705 0.4257
Trichomonas vaginalis set domain proteins, putative 0.0236 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0364 0.0983
Echinococcus multilocularis 6 phosphofructokinase 0.0105 0.3705 0.5614
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0364 0.0364
Schistosoma mansoni 6-phosphofructokinase 0.0105 0.3705 0.5614
Loa Loa (eye worm) phosphofructokinase 0.0105 0.3705 0.4257
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0364 0.0364
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.3705 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.645 1
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.3705 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.645 0.9844
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.3705 0.3705
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.862 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0364 0.0364
Schistosoma mansoni hypothetical protein 0.0152 0.5962 0.9093
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.6551 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0364 0.0551
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0364 0.0364
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0364 0.0983
Brugia malayi hypothetical protein 0.0035 0.0316 0.0298
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0364 0.0466
Schistosoma mansoni alpha-glucosidase 0.014 0.5361 0.8166
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 0.3705 0.4257
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0105 0.3705 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.5962 0.9243
Brugia malayi 6-phosphofructokinase 0.0105 0.3705 0.4257
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0364 0.0353
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 0.3705 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.6551 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 0.3705 0.4257
Mycobacterium ulcerans 6-phosphofructokinase 0.0105 0.3705 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.3705 0.3705
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0316 0.0393
Schistosoma mansoni alpha glucosidase 0.0036 0.0364 0.0466
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0316 0.0393
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.3705 0.3705
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0364 0.0364
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.3705 1
Onchocerca volvulus 0.0094 0.3152 0.311
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.5962 0.9093
Schistosoma mansoni alpha-glucosidase 0.014 0.5361 0.8166
Schistosoma mansoni hypothetical protein 0.0035 0.0316 0.0393
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 0.3705 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0364 0.0364
Plasmodium vivax SET domain protein, putative 0.003 0.0062 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0062 0.0082
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.645 0.7465
Brugia malayi Pre-SET motif family protein 0.0207 0.862 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0062 0.1694
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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