Detailed information for compound 714411

Basic information

Technical information
  • TDR Targets ID: 714411
  • Name: 5-(2,3-dihydro-1,4-benzodioxin-7-ylsulfamoyl) -N,2-dimethylbenzamide
  • MW: 362.4 | Formula: C17H18N2O5S
  • H donors: 2 H acceptors: 3 LogP: 1.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1cc(ccc1C)S(=O)(=O)Nc1ccc2c(c1)OCCO2
  • InChi: 1S/C17H18N2O5S/c1-11-3-5-13(10-14(11)17(20)18-2)25(21,22)19-12-4-6-15-16(9-12)24-8-7-23-15/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20)
  • InChiKey: VDEKOJLAJUMFRY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(2,3-dihydro-1,4-benzodioxin-7-ylsulfamoyl)-N,2-dimethyl-benzamide
  • 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)sulfonyl]-N,2-dimethylbenzamide
  • MLS001001085
  • SMR000498787
  • ZINC06701766
  • STK243402

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.037 0.2219 1
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0229 0.1311 1
Echinococcus granulosus 6 phosphofructokinase 0.0117 0.0594 0.1959
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.016 0.0241
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.037 0.2219 0.7312
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.037 0.2219 1
Loa Loa (eye worm) hypothetical protein 0.037 0.2219 1
Echinococcus multilocularis neuropeptide receptor A26 0.0497 0.3034 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0092 0.0304
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0202 0.1141 0.3761
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.037 0.2219 1
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.037 0.2219 1
Entamoeba histolytica phosphofructokinase, putative 0.0117 0.0594 0.252
Loa Loa (eye worm) MBCTL1 0.0058 0.0219 0.0521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.016 0.0652
Loa Loa (eye worm) phosphofructokinase 0.0117 0.0594 0.23
Loa Loa (eye worm) hypothetical protein 0.0076 0.0332 0.1058
Brugia malayi mbt repeat family protein 0.0051 0.0174 0.0714
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.037 0.2219 1
Brugia malayi mbt repeat family protein 0.0051 0.0174 0.0714
Schistosoma mansoni bromodomain containing protein 0.0068 0.0281 0.1267
Loa Loa (eye worm) hypothetical protein 0.0044 0.0125 0.0077
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0117 0.0594 0.252
Loa Loa (eye worm) hypothetical protein 0.0058 0.0219 0.0521
Brugia malayi phosphofructokinase 0.0117 0.0594 0.2624
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.1583 1 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0051 0.0174 0.0572
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0256 0.0845
Loa Loa (eye worm) 6-phosphofructokinase 0.0117 0.0594 0.23
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.037 0.2219 1
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0251 0.1458 0.6394
Echinococcus multilocularis neuropeptide s receptor 0.0497 0.3034 1
Schistosoma mansoni 6-phosphofructokinase 0.0117 0.0594 0.2678
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0251 0.1458 0.6498
Echinococcus multilocularis geminin 0.0205 0.1157 0.3815
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.016 0.0527
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0117 0.0594 0.0496
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.037 0.2219 1
Brugia malayi 6-phosphofructokinase 0.0117 0.0594 0.2624
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0256 0.0845
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.037 0.2219 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0058 0.0219 0.0722
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.1583 1 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0117 0.0594 0.0496
Schistosoma mansoni hypothetical protein 0.0312 0.1845 0.8314
Brugia malayi 6-phosphofructokinase 0.0117 0.0594 0.2624
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0141 0.0752 0.3246
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0251 0.1458 0.4805
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.016 0.0721
Entamoeba histolytica phosphofructokinase, putative 0.0117 0.0594 0.252
Schistosoma mansoni hypothetical protein 0.0205 0.1157 0.5217
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0058 0.0219 0.0722
Trichomonas vaginalis phosphofructokinase, putative 0.0117 0.0594 0.252
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0051 0.0174 0.5
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.037 0.2219 1
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0251 0.1458 0.6546
Loa Loa (eye worm) 6-phosphofructokinase 0.0117 0.0594 0.23
Loa Loa (eye worm) hypothetical protein 0.0046 0.0139 0.014
Echinococcus multilocularis histone acetyltransferase MYST2 0.0058 0.0219 0.0722
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.016 0.0721
Echinococcus granulosus neuropeptide receptor A26 0.0497 0.3034 1
Trichomonas vaginalis phosphofructokinase, putative 0.0117 0.0594 0.252
Echinococcus granulosus neuropeptide s receptor 0.0497 0.3034 1
Schistosoma mansoni 6-phosphofructokinase 0.0117 0.0594 0.2678
Plasmodium falciparum phenylalanine--tRNA ligase 0.0251 0.1458 0.6498
Onchocerca volvulus 0.0051 0.0174 0.5
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.037 0.2219 1
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.037 0.2219 1
Echinococcus multilocularis polycomb protein SCMH1 0.0051 0.0174 0.0572
Schistosoma mansoni hypothetical protein 0.0205 0.1157 0.5217
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.037 0.2219 1
Entamoeba histolytica phosphofructokinase, putative 0.0117 0.0594 0.252
Schistosoma mansoni myelin transcription factor 1 myt1 0.0058 0.0219 0.0987
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.016 0.0527
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.016 0.0527
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0058 0.0219 0.0921
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.0174 0.0782
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.016 0.0721
Plasmodium falciparum phenylalanine--tRNA ligase 0.0182 0.1011 0.444
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0141 0.0752 0.3389
Trichomonas vaginalis phosphofructokinase, putative 0.0117 0.0594 0.252
Echinococcus granulosus SAM and MBT domain containing protein 0.0051 0.0174 0.0572
Chlamydia trachomatis phenylalanine--tRNA ligase subunit beta 0.004 0.0104 0.0057
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.0174 0.0782
Trichomonas vaginalis phosphofructokinase, putative 0.0117 0.0594 0.252
Loa Loa (eye worm) mbt repeat family protein 0.0051 0.0174 0.0305
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0202 0.1141 0.3761
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0051 0.0174 0.0782
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0251 0.1458 0.6498
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0251 0.1458 0.4805
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0251 0.1458 0.6572
Loa Loa (eye worm) hypothetical protein 0.0051 0.0174 0.0305
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.037 0.2219 0.7312
Echinococcus multilocularis 6 phosphofructokinase 0.0117 0.0594 0.1959
Echinococcus granulosus polycomb protein SCMH1 0.0051 0.0174 0.0572
Echinococcus granulosus histone acetyltransferase MYST2 0.0058 0.0219 0.0722
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0092 0.0304
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.1583 1 1
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0141 0.0752 0.3246
Brugia malayi Bromodomain containing protein 0.0081 0.0362 0.1569
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0141 0.0752 0.3246
Brugia malayi Bromodomain containing protein 0.0041 0.0109 0.0419
Echinococcus granulosus geminin 0.0205 0.1157 0.3815
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.016 0.0527

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.8048 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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.

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