Detailed information for compound 1431165

Basic information

Technical information
  • TDR Targets ID: 1431165
  • Name: 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylam ino]acetic acid
  • MW: 286.327 | Formula: C10H10N2O4S2
  • H donors: 2 H acceptors: 5 LogP: 1.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)sc(n2)C
  • InChi: 1S/C10H10N2O4S2/c1-6-12-8-3-2-7(4-9(8)17-6)18(15,16)11-5-10(13)14/h2-4,11H,5H2,1H3,(H,13,14)
  • InChiKey: FMCCODZUYILWBV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethanoic acid
  • SMR000033197
  • ChemDiv2_003398
  • MLS000047186
  • N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]glycine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
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
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.0247 0.0247
Echinococcus multilocularis receptor type guanylyl cyclase 0.0063 0.0247 0.0247
Leishmania major extracellular receptor, putative 0.0063 0.0247 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.0247 0.0247
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0247 0.0247
Loa Loa (eye worm) glutamate receptor 0.0262 0.2815 0.2815
Loa Loa (eye worm) hypothetical protein 0.0063 0.0247 0.0247
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Schistosoma mansoni tyrosine kinase 0.0063 0.0247 0.0269
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Schistosoma mansoni protein kinase 0.0063 0.0247 0.0269
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0063 0.0247 0.0309
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Schistosoma mansoni amine GPCR 0.0183 0.1793 0.1951
Entamoeba histolytica hypothetical protein 0.0063 0.0247 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.0247 0.0247
Echinococcus granulosus glutamate receptor 2 0.0063 0.0247 0.0247
Schistosoma mansoni hypothetical protein 0.0108 0.0833 0.0906
Loa Loa (eye worm) hypothetical protein 0.0821 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0063 0.0247 0.0247
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0604 0.7212 0.8994
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.0247 0.0247
Brugia malayi Receptor family ligand binding region containing protein 0.0171 0.164 0.2045
Echinococcus granulosus glutamate receptor 2 0.0063 0.0247 0.0247
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0063 0.0247 0.0247
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0559 0.6626 0.7207
Brugia malayi Guanylyl cyclase protein 23 0.0063 0.0247 0.0309
Loa Loa (eye worm) hypothetical protein 0.0108 0.0833 0.0833
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Onchocerca volvulus 0.0063 0.0247 0.297
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0063 0.0247 0.0247
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0108 0.0833 0.1039
Echinococcus multilocularis GPCR, family 3, C terminal 0.0108 0.0833 0.0833
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0063 0.0247 0.0247
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0171 0.164 0.164
Loa Loa (eye worm) hypothetical protein 0.0063 0.0247 0.0247
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0063 0.0247 0.0247
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0559 0.6626 0.6626
Echinococcus granulosus atrial natriuretic peptide receptor 0.0063 0.0247 0.0247
Schistosoma mansoni glutamate receptor NMDA 0.0063 0.0247 0.0269
Echinococcus granulosus receptor type guanylyl cyclase 0.0063 0.0247 0.0247
Onchocerca volvulus Poor gastrulation protein homolog 0.0108 0.0833 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0108 0.0833 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0758 0.9194 1
Echinococcus granulosus GPCR family 3 C terminal 0.0108 0.0833 0.0833
Brugia malayi metabotropic glutamate receptor type 2 0.0325 0.3622 0.4517
Brugia malayi Receptor family ligand binding region containing protein 0.0063 0.0247 0.0309
Trypanosoma cruzi extracellular receptor, putative 0.0063 0.0247 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0559 0.6626 0.6626
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0063 0.0247 0.297
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Loa Loa (eye worm) RGC/RGC protein kinase 0.0063 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0063 0.0247 0.0247
Schistosoma mansoni tyrosine kinase 0.0063 0.0247 0.0269
Loa Loa (eye worm) RGC/RGC protein kinase 0.0063 0.0247 0.0247
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0325 0.3622 0.3939
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0171 0.164 0.164
Echinococcus multilocularis glutamate receptor 2 0.0063 0.0247 0.0247
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Loa Loa (eye worm) glutamate receptor 0.0667 0.8018 0.8018
Onchocerca volvulus 0.0063 0.0247 0.297
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.0247 0.0247
Brugia malayi hypothetical protein 0.0063 0.0247 0.0309
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.0247 0.0247
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0063 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0063 0.0247 0.0247
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0171 0.164 0.164
Echinococcus multilocularis tyrosine kinase 0.0063 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0063 0.0247 0.0247
Echinococcus granulosus tyrosine kinase 0.0063 0.0247 0.0247
Echinococcus multilocularis glutamate receptor 2 0.0063 0.0247 0.0247
Brugia malayi Metabotropic glutamate receptor precursor. 0.0667 0.8018 1
Loa Loa (eye worm) RGC/RGC protein kinase 0.0063 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0063 0.0247 0.0247
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0821 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3013 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 28.1838 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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