Detailed information for compound 700587

Basic information

Technical information
  • TDR Targets ID: 700587
  • Name: N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1, 2-benzothiazol-2-yl)propanamide
  • MW: 376.45 | Formula: C17H16N2O4S2
  • H donors: 1 H acceptors: 4 LogP: 2.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1NC(=O)C(N1C(=O)c2c(S1(=O)=O)cccc2)C
  • InChi: 1S/C17H16N2O4S2/c1-11(16(20)18-13-8-4-5-9-14(13)24-2)19-17(21)12-7-3-6-10-15(12)25(19,22)23/h3-11H,1-2H3,(H,18,20)
  • InChiKey: CGUILSITOPEEGB-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-(methylthio)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
  • N-[2-(methylthio)phenyl]-2-(1,1,3-triketo-1,2-benzothiazol-2-yl)propionamide

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) E1-E2 ATPase 0.0009 0.0011 0.0012
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1226 0.1583
Schistosoma mansoni tar DNA-binding protein 0.0209 0.883 1
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.1226 0.1217
Loa Loa (eye worm) hypothetical protein 0.0097 0.3901 0.4418
Brugia malayi potential phospholipid-transporting ATPase IIB, putative 0.0009 0.0011 0.0012
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0169 0.0192
Brugia malayi E1-E2 ATPase family protein 0.0009 0.0011 0.0012
Schistosoma mansoni cation-transporting ATPase 0.0009 0.0011 0.0012
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0009 0.0011 0.0012
Trichomonas vaginalis cation-transporting ATPase, putative 0.0009 0.0011 0.0014
Brugia malayi beta-lactamase family protein 0.0037 0.1226 0.1388
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.1226 0.1217
Loa Loa (eye worm) hypothetical protein 0.0055 0.2018 0.2286
Toxoplasma gondii ABC1 family protein 0.0037 0.1226 1
Onchocerca volvulus 0.0037 0.1226 0.1599
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0872 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.1226 0.1583
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.2018 0.2286
Brugia malayi RNA binding protein 0.0209 0.883 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.2018 0.2286
Echinococcus granulosus tar DNA binding protein 0.0209 0.883 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.1226 0.1217
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.1226 0.1217
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.3887 0.4402
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.3887 0.4402
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0009 0.0011 0.0012
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.0011 0.0012
Mycobacterium leprae Probable lipase LipE 0.0037 0.1226 1
Leishmania major hypothetical protein, conserved 0.0037 0.1226 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0009 0.0011 0.0014
Entamoeba histolytica phospholipid-transporting P-type ATPase, putative 0.0009 0.0011 0.5
Mycobacterium tuberculosis Conserved protein 0.0037 0.1226 0.1217
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0009 0.0011 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.1226 0.1388
Leishmania major hypothetical protein, conserved 0.0029 0.0872 0.709
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0009 0.0011 0.0012
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0009 0.0011 0.0012
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0872 0.709
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.1226 1
Schistosoma mansoni hypothetical protein 0.0013 0.0169 0.0192
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0009 0.0011 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0872 0.709
Trichomonas vaginalis esterase, putative 0.0037 0.1226 0.1583
Entamoeba histolytica plasma membrane calcium-transporting ATPase 1, putative 0.0009 0.0011 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.1226 0.1217
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0364 0.0412
Trichomonas vaginalis ATPase, class I, type 8B, putative 0.0009 0.0011 0.0014
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0872 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0009 0.0011 0.0014
Loa Loa (eye worm) hypothetical protein 0.0189 0.7972 0.9028
Echinococcus multilocularis copper transporting ATPase 1 0.0009 0.0011 0.0012
Echinococcus multilocularis cation transporting atpase worm 0.0009 0.0011 0.0012
Loa Loa (eye worm) hypothetical protein 0.0037 0.1226 0.1388
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.1226 0.1388
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.0011 0.0012
Echinococcus granulosus copper transporting ATPase 1 0.0009 0.0011 0.0012
Schistosoma mansoni ATPase 0.0009 0.0011 0.0012
Loa Loa (eye worm) hypothetical protein 0.0037 0.1253 0.1418
Mycobacterium leprae conserved hypothetical protein 0.0037 0.1226 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0009 0.0011 0.0014
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.7611 1
Schistosoma mansoni tar DNA-binding protein 0.0209 0.883 1
Echinococcus multilocularis muscleblind protein 1 0.0138 0.568 0.6432
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1226 1
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.0011 0.0012
Echinococcus granulosus phospholipid transporting ATPase VA 0.0009 0.0011 0.0012
Loa Loa (eye worm) hypothetical protein 0.0037 0.1226 0.1388
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.1253 0.1418
Echinococcus granulosus phospholipid transporting ATPase IIB 0.0009 0.0011 0.0012
Brugia malayi RNA recognition motif domain containing protein 0.0209 0.883 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.1226 0.1388
Schistosoma mansoni cation-transporting atpase 13a1 (G-box binding protein) 0.0009 0.0011 0.0012
Echinococcus multilocularis phospholipid transporting ATPase IIB 0.0009 0.0011 0.0012
Schistosoma mansoni tar DNA-binding protein 0.0209 0.883 1
Echinococcus granulosus cation transporting atpase worm 0.0009 0.0011 0.0012
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.0011 0.0012
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0364 0.0412
Mycobacterium ulcerans hypothetical protein 0.0037 0.1226 1
Echinococcus multilocularis muscleblind protein 0.0138 0.568 0.6432
Brugia malayi hypothetical protein 0.0029 0.0872 0.0988
Schistosoma mansoni type V p-type atpase isoform 0.0009 0.0011 0.0012
Loa Loa (eye worm) RNA binding protein 0.0209 0.883 1
Mycobacterium ulcerans lipase LipD 0.0037 0.1226 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1226 0.1583
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.3887 0.4402
Loa Loa (eye worm) hypothetical protein 0.0037 0.1226 0.1388
Brugia malayi MH2 domain containing protein 0.0131 0.5395 0.6109
Loa Loa (eye worm) hypothetical protein 0.0138 0.568 0.6432
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0009 0.0011 0.0012
Echinococcus multilocularis GPCR, family 2 0.0017 0.0364 0.0412
Loa Loa (eye worm) hypothetical protein 0.0037 0.1226 0.1388
Onchocerca volvulus 0.0037 0.1226 0.1599
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0009 0.0011 0.0012
Loa Loa (eye worm) hypothetical protein 0.0009 0.0011 0.0012
Brugia malayi Probable cation-transporting ATPase C10C6.6 in chromosome IV 0.0009 0.0011 0.0012
Loa Loa (eye worm) hypothetical protein 0.0017 0.0364 0.0412
Entamoeba histolytica phospholipid-transporting P-type ATPase, putative 0.0009 0.0011 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0364 0.0412
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.1226 0.1217
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.1226 0.1388
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.1226 0.1583
Schistosoma mansoni cation-transporting atpase worm 0.0009 0.0011 0.0012
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.0011 0.0012
Loa Loa (eye worm) hypothetical protein 0.0009 0.0011 0.0012
Giardia lamblia Copper-transporting P-type ATPase 0.0009 0.0011 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0872 0.709
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.5395 0.6109
Loa Loa (eye worm) hypothetical protein 0.0009 0.0011 0.0012
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1226 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1226 0.1388
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0009 0.0011 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.3887 0.4402
Echinococcus granulosus GPCR family 2 0.0017 0.0364 0.0412
Echinococcus multilocularis phospholipid transporting ATPase VA 0.0009 0.0011 0.0012
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0364 0.0412
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0009 0.0011 0.0012
Loa Loa (eye worm) hypothetical protein 0.0037 0.1226 0.1388
Brugia malayi hypothetical protein 0.0019 0.0421 0.0476
Loa Loa (eye worm) calcium ATPase 0.0009 0.0011 0.0012
Schistosoma mansoni hypothetical protein 0.0017 0.0364 0.0412
Loa Loa (eye worm) hypothetical protein 0.0181 0.7611 0.8619
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.3887 0.4402
Schistosoma mansoni tar DNA-binding protein 0.0209 0.883 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0169 0.0192
Chlamydia trachomatis metal transport ATPase 0.0009 0.0011 0.5
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0364 0.0412
Loa Loa (eye worm) hypothetical protein 0.0138 0.568 0.6432
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0009 0.0011 0.0012
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0364 0.0412
Schistosoma mansoni hypothetical protein 0.0017 0.0364 0.0412
Brugia malayi hypothetical protein 0.0097 0.3901 0.4418
Giardia lamblia Phospholipid-transporting ATPase IA, putative 0.0009 0.0011 0.5
Schistosoma mansoni eyes absent homolog 0.0097 0.3901 0.4418
Loa Loa (eye worm) hypothetical protein 0.0009 0.0011 0.0012
Entamoeba histolytica phospholipid-transporting P-type ATPase, putative 0.0009 0.0011 0.5
Trichomonas vaginalis phospholipid-transporting ATPase, putative 0.0009 0.0011 0.0014
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.1226 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0364 0.0412
Loa Loa (eye worm) hypothetical protein 0.0029 0.0872 0.0988
Loa Loa (eye worm) hypothetical protein 0.0097 0.3901 0.4418
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0009 0.0011 0.0012
Treponema pallidum cation-transporting ATPase, P-type 0.0009 0.0011 0.5
Echinococcus multilocularis cation transporting ATPase 13A3 0.0009 0.0011 0.0012
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0009 0.0011 0.0012
Echinococcus granulosus cation transporting ATPase 13A1 0.0009 0.0011 0.0012
Plasmodium vivax hypothetical protein, conserved 0.0037 0.1226 1
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0872 0.709
Treponema pallidum hypothetical protein 0.0009 0.0011 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0209 0.883 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.5395 0.6109
Brugia malayi Muscleblind-like protein 0.0138 0.568 0.6432
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0009 0.0011 0.0014
Echinococcus granulosus muscleblind protein 0.0138 0.568 0.6432
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0009 0.0011 0.0014
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.0011 0.0012
Schistosoma mansoni ATPase 0.0009 0.0011 0.0012
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.1226 0.1388
Brugia malayi TAR-binding protein 0.0209 0.883 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.1226 0.1388
Trichomonas vaginalis cation-transporting ATPase, putative 0.0009 0.0011 0.0014
Onchocerca volvulus 0.0037 0.1226 0.1599
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.1226 1
Echinococcus multilocularis cation transporting ATPase 13A1 0.0009 0.0011 0.0012
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0189 0.7972 0.9028
Schistosoma mansoni cation-transporting atpase worm 0.0009 0.0011 0.0012
Trichomonas vaginalis ATPase, class VI, type 11C, putative 0.0009 0.0011 0.0014
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0009 0.0011 0.5
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0009 0.0011 0.0014
Entamoeba histolytica cation-transporting P-typeATPase, putative 0.0009 0.0011 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0184 0.7743 1
Schistosoma mansoni phosphoserine phosphatase 0.0009 0.0011 0.0012
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.3887 0.4402
Trichomonas vaginalis cation-transporting ATPase, putative 0.0009 0.0011 0.0014
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.1226 0.1217
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0009 0.0011 0.5
Brugia malayi E1-E2 ATPase family protein 0.0009 0.0011 0.0012
Echinococcus multilocularis tar DNA binding protein 0.0209 0.883 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0009 0.0011 0.5
Schistosoma mansoni atpase class VI type 11c 0.0009 0.0011 0.0012
Mycobacterium tuberculosis Conserved protein 0.0037 0.1226 0.1217
Schistosoma mansoni hypothetical protein 0.0037 0.1253 0.1418
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0872 0.709
Brugia malayi beta-lactamase 0.0037 0.1226 0.1388
Mycobacterium ulcerans beta-lactamase 0.0037 0.1226 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.2018 0.2286
Loa Loa (eye worm) hypothetical protein 0.0009 0.0011 0.0012
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0009 0.0011 0.0014
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.3887 0.4402
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0009 0.0011 0.0014
Loa Loa (eye worm) TAR-binding protein 0.0209 0.883 1
Schistosoma mansoni tar DNA-binding protein 0.0209 0.883 1
Brugia malayi N-terminal motif family protein 0.0181 0.7611 0.8619
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.3887 0.4402
Echinococcus granulosus cation transporting ATPase 13A3 0.0009 0.0011 0.0012
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0364 0.0412
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.3887 0.4402
Brugia malayi hypothetical protein 0.0009 0.0011 0.0012
Schistosoma mansoni hypothetical protein 0.0017 0.0364 0.0412
Brugia malayi Na,K-ATPase alpha subunit 0.0009 0.0011 0.0012
Schistosoma mansoni copper ABC transporter ATPase 0.0009 0.0011 0.0012
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0009 0.0011 0.0012
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.1226 0.1217
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.1226 0.1388
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1226 0.1583
Brugia malayi beta-lactamase family protein 0.0037 0.1226 0.1388

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 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) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 25.1189 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) 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
Homo sapiens ChEMBL23
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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