Detailed information for compound 1543674

Basic information

Technical information
  • TDR Targets ID: 1543674
  • Name: N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzen esulfonamide
  • MW: 309.313 | Formula: C14H12FNO4S
  • H donors: 1 H acceptors: 2 LogP: 2.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)S(=O)(=O)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C14H12FNO4S/c15-11-2-4-12(5-3-11)21(17,18)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2
  • InChiKey: XGKSLQWICNZZSI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-benzenesulfonamide
  • BAS 01400499
  • N-Benzo[1,3]dioxol-5-ylmethyl-4-fluoro-benzenesulfonamide
  • ST067008
  • SMR000516774
  • Benzenesulfonamide, 4-fluoro-N-(3,4-methylenedioxybenzyl)-
  • MLS001209854
  • ZINC00041266

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus 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
Trichomonas vaginalis set domain proteins, putative 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
Echinococcus granulosus sodium and chloride dependent glycine 0.003 0.0044 0.0146
Loa Loa (eye worm) hypothetical protein 0.0884 0.6774 0.676
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.003 0.0044 0.0146
Onchocerca volvulus 0.0286 0.2061 0.3491
Echinococcus multilocularis sodium and chloride dependent glycine 0.003 0.0044 0.0146
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0067 0.0332 0.1097
Loa Loa (eye worm) hypothetical protein 0.0178 0.1213 0.1174
Brugia malayi Pax transcription factor protein 2 0.0763 0.5821 0.5802
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0067 0.0332 1
Loa Loa (eye worm) norepinephrine transporter 0.0178 0.1213 0.1174
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0393 0.2904 0.2873
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0089 0.0132
Loa Loa (eye worm) TAR-binding protein 0.0393 0.2904 0.2873
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0409 0.3031 1
Echinococcus multilocularis serotonin transporter 0.0178 0.1213 0.4001
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0067 0.0332 1
Toxoplasma gondii isocitrate dehydrogenase 0.0067 0.0332 1
Echinococcus granulosus sodium and chloride dependent glycine 0.003 0.0044 0.0146
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0079 0.0261
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0067 0.0332 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.003 0.0044 0.0065
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1787 0.175
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0163 0.109 0.161
Loa Loa (eye worm) hypothetical protein 0.0163 0.109 0.1051
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.003 0.0044 0.0146
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0239 0.6775
Schistosoma mansoni tar DNA-binding protein 0.0393 0.2904 0.4287
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0409 0.3031 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0067 0.0332 1
Brugia malayi glutaminase DH11.1 0.0883 0.6769 0.6755
Loa Loa (eye worm) hypothetical protein 0.0178 0.1213 0.1174
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0409 0.3031 0.3
Loa Loa (eye worm) hypothetical protein 0.0409 0.3031 0.3
Schistosoma mansoni tar DNA-binding protein 0.0393 0.2904 0.4287
Loa Loa (eye worm) hypothetical protein 0.0036 0.0089 0.0046
Trichomonas vaginalis glutaminase, putative 0.0883 0.6769 1
Brugia malayi Isocitrate dehydrogenase 0.0067 0.0332 0.029
Loa Loa (eye worm) latrophilin receptor protein 2 0.0409 0.3031 0.3
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0089 0.0132
Loa Loa (eye worm) hypothetical protein 0.0055 0.0239 0.0196
Loa Loa (eye worm) hypothetical protein 0.1293 1 1
Onchocerca volvulus 0.0178 0.1213 0.2023
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0089 0.0132
Schistosoma mansoni hypothetical protein 0.0409 0.3031 0.4474
Onchocerca volvulus 0.0036 0.0089 0.0078
Brugia malayi Calcitonin receptor-like protein seb-1 0.1293 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0089 0.0132
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.003 0.0044 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0178 0.1213 0.179
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.003 0.0044 0.0065
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1293 1 1
Brugia malayi hypothetical protein 0.0055 0.0239 0.0196
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.003 0.0044 0.0065
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.003 0.0044 0.0065
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0067 0.0332 0.1097
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0163 0.109 0.161
Brugia malayi isocitrate dehydrogenase 0.0067 0.0332 0.029
Echinococcus granulosus tar DNA binding protein 0.0393 0.2904 0.9581
Loa Loa (eye worm) pax transcription factor protein 2 0.0763 0.5821 0.5802
Loa Loa (eye worm) glutaminase 0.0883 0.6769 0.6755
Brugia malayi Pre-SET motif family protein 0.0036 0.0089 0.0046
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0409 0.3031 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.003 0.0044 0.0065
Schistosoma mansoni sodium/chloride dependent transporter 0.0178 0.1213 0.179
Toxoplasma gondii isocitrate dehydrogenase 0.0067 0.0332 1
Loa Loa (eye worm) pip kinase 2 0.0163 0.109 0.1051
Brugia malayi hypothetical protein 0.0036 0.0086 0.0042
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0409 0.3031 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.003 0.0044 0.0065
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0239 0.6775
Schistosoma mansoni sodium/chloride dependent transporter 0.003 0.0044 0.0065
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0067 0.0332 0.1097
Echinococcus multilocularis tar DNA binding protein 0.0393 0.2904 0.9581
Brugia malayi Pre-SET motif family protein 0.0251 0.1787 0.175
Onchocerca volvulus 0.0163 0.109 0.1811
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0089 0.0295
Echinococcus granulosus serotonin transporter 0.0178 0.1213 0.4001
Brugia malayi Latrophilin receptor protein 2 0.0409 0.3031 0.3
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0089 0.1572
Treponema pallidum sodium- and chloride- dependent transporter 0.0178 0.1213 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.003 0.0044 0.0146
Onchocerca volvulus 0.0763 0.5821 1
Schistosoma mansoni glutaminase 0.0883 0.6769 0.9993
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0067 0.0332 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0067 0.0332 1
Brugia malayi latrophilin 2 splice variant baaae 0.0884 0.6774 0.676
Schistosoma mansoni sodium/chloride dependent transporter 0.003 0.0044 0.0065
Echinococcus multilocularis GPCR, family 2 0.0409 0.3031 1
Schistosoma mansoni tar DNA-binding protein 0.0393 0.2904 0.4287
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0067 0.0332 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0067 0.0332 1
Brugia malayi RNA recognition motif domain containing protein 0.0393 0.2904 0.2873
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0178 0.1213 0.1174
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0163 0.109 0.3598
Loa Loa (eye worm) glutaminase 2 0.0883 0.6769 0.6755
Brugia malayi TAR-binding protein 0.0393 0.2904 0.2873
Plasmodium vivax SET domain protein, putative 0.0036 0.0089 0.1572
Echinococcus multilocularis sodium and chloride dependent glycine 0.003 0.0044 0.0146
Loa Loa (eye worm) hypothetical protein 0.0371 0.2732 0.27
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0163 0.109 0.3598
Loa Loa (eye worm) serotonin transporter b 0.0178 0.1213 0.1174
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0067 0.0332 0.0491
Loa Loa (eye worm) hypothetical protein 0.0178 0.1213 0.1174
Echinococcus multilocularis isocitrate dehydrogenase 0.0067 0.0332 0.1097
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0089 0.0295
Schistosoma mansoni hypothetical protein 0.0409 0.3031 0.4474
Schistosoma mansoni tar DNA-binding protein 0.0393 0.2904 0.4287
Echinococcus granulosus uncharacterized sodium dependent transporter 0.003 0.0044 0.0146
Schistosoma mansoni hypothetical protein 0.0409 0.3031 0.4474
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.003 0.0044 0.0146
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0067 0.0332 0.1097
Brugia malayi RNA binding protein 0.0393 0.2904 0.2873
Mycobacterium ulcerans glutaminase 0.0883 0.6769 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0178 0.1213 0.1174
Echinococcus granulosus GPCR family 2 0.0409 0.3031 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.003 0.0044 0.0065
Loa Loa (eye worm) isocitrate dehydrogenase 0.0067 0.0332 0.029
Schistosoma mansoni tar DNA-binding protein 0.0393 0.2904 0.4287
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0089 0.0295
Brugia malayi Pip kinase protein 2 0.0163 0.109 0.1051
Schistosoma mansoni hypothetical protein 0.0409 0.3031 0.4474
Schistosoma mansoni hypothetical protein 0.0884 0.6774 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0067 0.0332 0.1097
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.003 0.0044 0.0065
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.003 0.0044 0.0146
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0371 0.2732 0.4653
Echinococcus granulosus uncharacterized sodium dependent transporter 0.003 0.0044 0.0146
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.0239 0.6775
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.0239 0.6775
Brugia malayi N-terminal motif family protein 0.0371 0.2732 0.27
Loa Loa (eye worm) RNA binding protein 0.0393 0.2904 0.2873
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.003 0.0044 0.0065

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 67.568 uM PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790] ChEMBL. No reference
IC50 (functional) > 67.568 uM PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): luminescence-based cell-based high throughput dose response assay to identify compounds that interfere with the UAS/Gal4 system and/or luciferase reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790] ChEMBL. No reference
Potency (functional) 0.1 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) 4.6535 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) 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
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.