Detailed information for compound 160932

Basic information

Technical information
  • TDR Targets ID: 160932
  • Name: 2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one
  • MW: 273.307 | Formula: C14H11NO3S
  • H donors: 0 H acceptors: 3 LogP: 2.08 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1
  • InChi: 1S/C14H11NO3S/c16-14-12-8-4-5-9-13(12)19(17,18)15(14)10-11-6-2-1-3-7-11/h1-9H,10H2
  • InChiKey: JLGPMOJYECOCEP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,1-dioxo-2-(phenylmethyl)-1,2-benzothiazol-3-one
  • 2-benzyl-1,1-diketo-1,2-benzothiazol-3-one
  • 2-(benzyl)-1,1-diketo-1,2-benzothiazol-3-one
  • 3416-59-9
  • NSC39139
  • 1,2-Benzisothiazolin-3(2H)-one, 2-(phenylmethyl)-, 1,1-dioxide
  • 4-27-00-02658 (Beilstein Handbook Reference)
  • AI3-04138
  • BRN 0241294
  • NSC 39139
  • 2-(Phenylmethyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
  • ZINC00380676
  • Oprea1_665450
  • 1,2-Benzisothiazolin-3-one, 2-benzyl-, 1,1-dioxide
  • ChemDiv1_003368
  • 2-Benzyl-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one
  • STOCK3S-47195
  • Oprea1_454622
  • BAS 01813018
  • 1,2-Benzisothiazol-3(2H)-one, 2-(phenylmethyl)-, 1,1-dioxide
  • 1,2-Benzisothiazolin-3(2H)-one, 2-benzyl-, 1,1-dioxide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0336 0.0885 0.0838
Echinococcus multilocularis malate dehydrogenase 0.0381 0.1037 0.3687
Echinococcus granulosus hypothetical protein 0.0757 0.2335 0.8298
Echinococcus multilocularis malate dehydrogenase 0.0381 0.1037 0.3687
Plasmodium vivax malate dehydrogenase, putative 0.0879 0.2756 1
Loa Loa (eye worm) hypothetical protein 0.1523 0.4977 0.4951
Schistosoma mansoni glutamate receptor NMDA 0.0128 0.0166 0.0404
Trypanosoma cruzi Emopamil binding protein, putative 0.0137 0.0198 0.0148
Schistosoma mansoni L-lactate dehydrogenase 0.0363 0.0977 0.3408
Echinococcus multilocularis lactate dehydrogenase a 0.0879 0.2756 0.9793
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Leishmania major glycosomal malate dehydrogenase 0.0381 0.1037 0.0992
Loa Loa (eye worm) hypothetical protein 0.0479 0.1377 0.1333
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0381 0.1037 0.0992
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0387 0.106 0.1014
Chlamydia trachomatis malate dehydrogenase 0.0387 0.106 0.5
Leishmania major malate dehydrogenase, putative 0.0879 0.2756 0.2719
Leishmania major cytosolic malate dehydrogenase 0.0387 0.106 0.1014
Echinococcus granulosus lactate dehydrogenase protein 0.0879 0.2756 0.9793
Schistosoma mansoni amine GPCR 0.0561 0.1658 0.5933
Leishmania major C-8 sterol isomerase-like protein 0.2979 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0387 0.106 0.1014
Echinococcus multilocularis serotonin transporter 0.0336 0.0885 0.3145
Toxoplasma gondii lactate dehydrogenase LDH1 0.0879 0.2756 0.5
Loa Loa (eye worm) serotonin transporter b 0.0336 0.0885 0.0838
Leishmania major malate dehydrogenase, putative 0.0363 0.0977 0.0931
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Onchocerca volvulus 0.0336 0.0885 1
Echinococcus granulosus lactate dehydrogenase a 0.0879 0.2756 0.9793
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0137 0.0198 0.0148
Echinococcus granulosus lactate dehydrogenase a 0.0879 0.2756 0.9793
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Trypanosoma brucei malate dehydrogenase-related 0.0363 0.0977 0.0931
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0387 0.106 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0336 0.0885 0.0838
Echinococcus multilocularis lactate dehydrogenase a 0.0879 0.2756 0.9793
Schistosoma mansoni malate dehydrogenase 0.0387 0.106 0.3716
Schistosoma mansoni sodium/chloride dependent transporter 0.0336 0.0885 0.3067
Schistosoma mansoni malate dehydrogenase 0.0387 0.106 0.3716
Echinococcus multilocularis conserved hypothetical protein 0.0694 0.212 0.7534
Leishmania major mitochondrial malate dehydrogenase 0.0381 0.1037 0.0992
Toxoplasma gondii malate dehydrogenase MDH 0.0879 0.2756 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0387 0.106 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0387 0.106 0.3767
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Loa Loa (eye worm) hypothetical protein 0.0336 0.0885 0.0838
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0336 0.0885 0.3067
Echinococcus granulosus cytosolic malate dehydrogenase 0.0387 0.106 0.3767
Echinococcus multilocularis nmda type glutamate receptor 0.0095 0.0052 0.0184
Echinococcus multilocularis lactate dehydrogenase a 0.0879 0.2756 0.9793
Entamoeba histolytica malate dehydrogenase, putative 0.0879 0.2756 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0387 0.106 0.1014
Echinococcus granulosus sodium channel protein 0.0208 0.0443 0.1573
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0387 0.106 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0363 0.0977 0.0931
Loa Loa (eye worm) malate dehydrogenase 0.0381 0.1037 0.0992
Echinococcus multilocularis L lactate dehydrogenase 0.0516 0.1504 0.5345
Loa Loa (eye worm) hypothetical protein 0.0879 0.2756 0.2719
Brugia malayi lactate dehydrogenase. 0.0879 0.2756 0.2719
Echinococcus multilocularis nmda type glutamate receptor 0.0087 0.0027 0.0094
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0387 0.106 1
Echinococcus granulosus nmda type glutamate receptor 0.0087 0.0027 0.0094
Leishmania major malate dehydrogenase 0.0381 0.1037 0.0992
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0381 0.1037 0.0992
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0381 0.1037 0.0992
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2979 1 1
Loa Loa (eye worm) hypothetical protein 0.0479 0.1377 0.1333
Trypanosoma brucei C-8 sterol isomerase, putative 0.2979 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0381 0.1037 0.0992
Treponema pallidum sodium- and chloride- dependent transporter 0.0336 0.0885 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0381 0.1037 0.0992
Brugia malayi Cytochrome P450 family protein 0.0137 0.0197 0.0147
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0387 0.106 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0381 0.1037 0.0992
Loa Loa (eye worm) hypothetical protein 0.2979 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0896 0.2814 1
Plasmodium falciparum malate dehydrogenase 0.0879 0.2756 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0896 0.2814 1
Echinococcus granulosus malate dehydrogenase 0.0381 0.1037 0.3687
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0208 0.0443 0.0394
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0387 0.106 0.3767
Schistosoma mansoni malate dehydrogenase 0.0381 0.1037 0.3632
Plasmodium falciparum L-lactate dehydrogenase 0.0879 0.2756 1
Echinococcus granulosus L lactate dehydrogenase 0.0516 0.1504 0.5345
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0096 0.0057 0.0204
Loa Loa (eye worm) solute carrier family 6 member 4 0.0336 0.0885 0.0838
Loa Loa (eye worm) cytochrome P450 family protein 0.0137 0.0197 0.0147
Echinococcus granulosus glutamate NMDA receptor subunit 0.0096 0.0057 0.0204
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Echinococcus granulosus malate dehydrogenase 0.0381 0.1037 0.3687
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0137 0.0198 0.0148
Toxoplasma gondii lactate dehydrogenase LDH2 0.0879 0.2756 0.5
Loa Loa (eye worm) hypothetical protein 0.0336 0.0885 0.0838
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0137 0.0198 0.0148
Schistosoma mansoni malate dehydrogenase 0.0879 0.2756 1
Leishmania major hypothetical protein, conserved 0.0137 0.0198 0.0148
Echinococcus granulosus L lactate dehydrogenase B chain 0.0879 0.2756 0.9793
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0387 0.106 1
Mycobacterium ulcerans malate dehydrogenase 0.0387 0.106 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Plasmodium vivax lactate dehydrogenase 0.0879 0.2756 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0879 0.2756 0.9793
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0208 0.0443 0.1573
Trypanosoma brucei cytosolic malate dehydrogenase 0.0387 0.106 0.1014
Echinococcus multilocularis lactate dehydrogenase protein 0.0879 0.2756 0.9793
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0336 0.0885 0.0838
Trypanosoma brucei Emopamil binding protein, putative 0.0137 0.0198 0.0148
Trichomonas vaginalis malate dehydrogenase, putative 0.0201 0.0418 0.1146
Trichomonas vaginalis malate dehydrogenase, putative 0.0387 0.106 1
Echinococcus granulosus nmda type glutamate receptor 0.0095 0.0052 0.0184
Loa Loa (eye worm) malate dehydrogenase 0.0387 0.106 0.1014
Schistosoma mansoni L-lactate dehydrogenase 0.0879 0.2756 1
Trypanosoma cruzi Emopamil binding protein, putative 0.0137 0.0198 0.0148
Trichomonas vaginalis malate dehydrogenase, putative 0.0363 0.0977 0.8854
Echinococcus granulosus serotonin transporter 0.0336 0.0885 0.3145
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0381 0.1037 0.0992
Echinococcus granulosus cytosolic malate dehydrogenase 0.0387 0.106 0.3767
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0879 0.2756 0.5
Echinococcus multilocularis sodium channel protein 0.0208 0.0443 0.1573
Giardia lamblia Malate dehydrogenase 0.0387 0.106 0.5

Activities

Activity type Activity value Assay description Source Reference
kOH (ADMET) = 4.06 M-1 s-1 Second-order rate constant (M-1 s-1) for the alkaline hydrolysis of the compound in water at 30 degrees C ChEMBL. 12061887

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

1 literature reference was collected for this gene.

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