Detailed information for compound 1411038

Basic information

Technical information
  • TDR Targets ID: 1411038
  • Name: G678-0713
  • MW: 487.565 | Formula: C20H26FN3O6S2
  • H donors: 1 H acceptors: 4 LogP: 1.81 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)S(=O)(=O)NCCS(=O)(=O)N1CCN(CC1)c1ccccc1F)OC
  • InChi: 1S/C20H26FN3O6S2/c1-29-16-7-8-19(30-2)20(15-16)32(27,28)22-9-14-31(25,26)24-12-10-23(11-13-24)18-6-4-3-5-17(18)21/h3-8,15,22H,9-14H2,1-2H3
  • InChiKey: CULQLSZDMSBVKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2,5-dimethoxybenzenesulfonamide
  • N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2,5-dimethoxy-benzenesulfonamide
  • N-[2-[[4-(2-fluorophenyl)-1-piperazinyl]sulfonyl]ethyl]-2,5-dimethoxybenzenesulfonamide
  • NCGC00133244-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Hypothetical protein 0.0243 0.6034 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.006 0.1061 0.1061
Loa Loa (eye worm) histone deacetylase 3 0.0063 0.1143 0.3404
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.1143 0.1894
Brugia malayi Histone deacetylase 1 0.0063 0.1143 0.1894
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.006 0.1061 0.9283
Giardia lamblia Hypothetical protein 0.0243 0.6034 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0388 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.1143 0.1894
Brugia malayi histone deacetylase 1 (HD1) 0.0063 0.1143 0.1894
Brugia malayi prolyl oligopeptidase family protein 0.0117 0.2617 0.4337
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3357 1
Mycobacterium leprae Conserved hypothetical protein 0.0243 0.6034 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0641 0.1909
Loa Loa (eye worm) hypothetical protein 0.0063 0.1143 0.3404
Brugia malayi prolyl oligopeptidase family protein 0.006 0.1061 0.1758
Plasmodium falciparum histone deacetylase 1 0.0063 0.1143 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.1143 0.1894
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.006 0.1061 0.1061
Mycobacterium ulcerans hypothetical protein 0.0243 0.6034 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0063 0.1143 0.4366
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3357 1
Mycobacterium ulcerans hypothetical protein 0.0243 0.6034 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.006 0.1061 0.316
Trypanosoma cruzi histone deacetylase 1, putative 0.0063 0.1143 0.4366
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0641 0.0641
Loa Loa (eye worm) histone deacetylase 1 0.0063 0.1143 0.3404
Entamoeba histolytica histone deacetylase, putative 0.0063 0.1143 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0641 0.0641
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0117 0.2617 1
Brugia malayi Thioredoxin family protein 0.0243 0.6034 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0641 0.0641
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.1143 0.1894
Loa Loa (eye worm) hypothetical protein 0.0071 0.1372 0.4088
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0117 0.2617 0.2617
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0641 0.0641
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.006 0.1061 0.1758
Echinococcus granulosus Dipeptidyl peptidase 9 0.0117 0.2617 0.2617
Mycobacterium tuberculosis Conserved hypothetical protein 0.0243 0.6034 0.5
Mycobacterium tuberculosis Conserved protein 0.0243 0.6034 0.5
Echinococcus granulosus Transglutaminase 0.0243 0.6034 0.6034
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.1143 0.1894
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0117 0.2617 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0243 0.6034 0.5
Schistosoma mansoni histone deacetylase 0.0063 0.1143 0.1143
Onchocerca volvulus 0.0243 0.6034 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0388 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0243 0.6034 0.5
Schistosoma mansoni histone deacetylase 0.0063 0.1143 0.1143
Loa Loa (eye worm) hypothetical protein 0.0046 0.0677 0.2016
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0117 0.2617 1
Giardia lamblia Histone deacetylase 0.0063 0.1143 0.1894
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.006 0.1061 0.1061
Echinococcus multilocularis histone deacetylase 3 0.0063 0.1143 0.1143
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0641 0.0641
Brugia malayi MH2 domain containing protein 0.0144 0.3357 0.5563
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.1143 0.1894
Mycobacterium ulcerans transglutaminase family protein 0.0243 0.6034 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.1143 0.1894
Trichomonas vaginalis peptide N-glycanase, putative 0.0243 0.6034 1
Brugia malayi histone deacetylase 3 (HD3) 0.0063 0.1143 0.1894
Plasmodium vivax histone deacetylase 1, putative 0.0063 0.1143 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.1143 0.1894
Schistosoma mansoni hypothetical protein 0.0243 0.6034 0.6034
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0117 0.2617 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0641 0.1062
Echinococcus multilocularis Transglutaminase 0.0243 0.6034 0.6034
Echinococcus multilocularis histone deacetylase 1 0.0063 0.1143 0.1143
Mycobacterium ulcerans putative transglutaminase-like protein 0.0243 0.6034 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0641 0.0641
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.1143 0.1894
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0641 0.0641
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0117 0.2617 0.2617
Echinococcus granulosus histone deacetylase 3 0.0063 0.1143 0.1143
Toxoplasma gondii histone deacetylase HDAC2 0.0063 0.1143 1
Brugia malayi hypothetical protein 0.0046 0.0677 0.1122
Giardia lamblia Transglutaminase/protease, putative 0.0243 0.6034 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0117 0.2617 1
Echinococcus granulosus histone deacetylase 1 0.0063 0.1143 0.1143
Mycobacterium tuberculosis Long conserved protein 0.0243 0.6034 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0063 0.1143 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

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

No literature references available for this target.

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