Detailed information for compound 165723

Basic information

Technical information
  • TDR Targets ID: 165723
  • Name: N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]eth yl-[2-[4-(methanesulfonamido)phenyl]ethyl]ami no]ethoxy]phenyl]methanesulfonamide
  • MW: 640.792 | Formula: C27H36N4O8S3
  • H donors: 3 H acceptors: 6 LogP: 2.45 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CS(=O)(=O)Nc1ccc(cc1)CCN(CCOc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C
  • InChi: 1S/C27H36N4O8S3/c1-40(32,33)28-23-6-4-22(5-7-23)16-17-31(18-20-38-26-12-8-24(9-13-26)29-41(2,34)35)19-21-39-27-14-10-25(11-15-27)30-42(3,36)37/h4-15,28-30H,16-21H2,1-3H3
  • InChiKey: NUFYSEABCDWQIZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[2-[2-[4-(methylsulfonylamino)phenoxy]ethyl-[2-[4-(methylsulfonylamino)phenyl]ethyl]amino]ethoxy]phenyl]methanesulfonamide
  • N-[4-[2-[2-(4-methanesulfonamidophenoxy)ethyl-[2-(4-methanesulfonamidophenyl)ethyl]amino]ethoxy]phenyl]methanesulfonamide

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
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0008 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.4318 0.4318
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.4318 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.4318 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.4318 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 1 1
Mycobacterium ulcerans hypothetical protein 0.0027 0.4318 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.4318 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.4318 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.4318 0.4318
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0008 0 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.2773 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.2773 0.2773
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.4318 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.2524 0.5844
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.4318 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.2524 0.5844
Loa Loa (eye worm) hypothetical protein 0.002 0.2773 0.2773
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 1 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0008 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 1 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0008 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.4318 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2773 0.2773
Brugia malayi AMP-binding enzyme family protein 0.0027 0.4318 0.4318
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.4318 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2773 0.2773
Onchocerca volvulus 0.0027 0.4318 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.4318 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.2773 0.6421
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.2524 0.5844
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.4318 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.4318 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.2524 0.5844
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.4318 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.4318 0.4318
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.2773 0.6421
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0008 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.4318 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0008 0 0.5
Toxoplasma gondii propionate-CoA ligase 0.0008 0 0.5
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0008 0 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.4318 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.4318 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.4318 0.4318
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0008 0 0.5
Brugia malayi AMP-binding enzyme family protein 0.0027 0.4318 0.4318
Plasmodium falciparum acyl-CoA synthetase 0.002 0.2773 1
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.2773 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.2773 0.2773
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.4318 1

Activities

Activity type Activity value Assay description Source Reference
C (functional) = 0.383 uM Effective concentration for delaying effective refractory period (ERP) 10 ms in guinea pig ChEMBL. 12086482
Delta ERP (functional) = 13.5 % Percent change for delaying effective refractory period (ERP) in guinea pig at 10e-5 M concentration ChEMBL. 12086482
Delta FC (functional) = 20 % Percent change of force of constriction measured in guinea pig at 10e-5 M concentration ChEMBL. 12086482
Delta HR (functional) = -26.7 % Percent change in heart rate measured in guinea pig at 10e-5 M concentration ChEMBL. 12086482

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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