Detailed information for compound 1400314

Basic information

Technical information
  • TDR Targets ID: 1400314
  • Name: [2-[[3-(diethylsulfamoyl)-4-methylphenyl]amin o]-2-oxoethyl] 3-chloro-1-benzothiophene-2-ca rboxylate
  • MW: 495.011 | Formula: C22H23ClN2O5S2
  • H donors: 1 H acceptors: 4 LogP: 4.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1cc(ccc1C)NC(=O)COC(=O)c1sc2c(c1Cl)cccc2)CC
  • InChi: 1S/C22H23ClN2O5S2/c1-4-25(5-2)32(28,29)18-12-15(11-10-14(18)3)24-19(26)13-30-22(27)21-20(23)16-8-6-7-9-17(16)31-21/h6-12H,4-5,13H2,1-3H3,(H,24,26)
  • InChiKey: GWMMCSUWSDUPEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[3-(diethylsulfamoyl)-4-methyl-phenyl]amino]-2-oxo-ethyl] 3-chlorobenzothiophene-2-carboxylate
  • 3-chloro-2-benzothiophenecarboxylic acid [2-[[3-(diethylsulfamoyl)-4-methylphenyl]amino]-2-oxoethyl] ester
  • 3-chlorobenzothiophene-2-carboxylic acid [2-[[3-(diethylsulfamoyl)-4-methyl-phenyl]amino]-2-keto-ethyl] ester
  • [2-[[3-(diethylsulfamoyl)-4-methyl-phenyl]amino]-2-oxo-ethyl] 3-chloro-1-benzothiophene-2-carboxylate
  • T0514-4987
  • MLS000402351
  • SMR000242986

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi NRAMP-like transporter K11G12.4 0.0222 0.7341 0.8568
Mycobacterium leprae possible membrane transport protein 0.0085 0.1696 0.4401
Brugia malayi Pre-SET motif family protein 0.0251 0.8569 1
Onchocerca volvulus Protein Malvolio homolog 0.0222 0.7341 0.7341
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9659 1
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0137 0.3853 1
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0085 0.1696 0.231
Loa Loa (eye worm) hypothetical protein 0.0222 0.7341 0.8568
Echinococcus multilocularis divalent metal transporter DMT1B 0.0222 0.7341 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0222 0.7341 1
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0137 0.3853 0.3989
Mycobacterium ulcerans manganese transport protein MntH 0.0222 0.7341 1
Plasmodium vivax metal transporter, putative 0.0222 0.7341 1
Echinococcus granulosus divalent metal transporter DMT1B 0.0222 0.7341 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8569 1
Toxoplasma gondii divalent metal transporter, putative 0.0222 0.7341 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.7341 0.8568
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0085 0.1696 0.231
Schistosoma mansoni divalent metal transporter DMT1B 0.0222 0.7341 1
Plasmodium falciparum transporter, putative 0.0222 0.7341 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 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) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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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