Detailed information for compound 325062

Basic information

Technical information
  • TDR Targets ID: 325062
  • Name: (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-t hiophen-2-ylpropan-1-amine
  • MW: 303.442 | Formula: C16H17NOS2
  • H donors: 1 H acceptors: 0 LogP: 4.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCC[C@@H](c1cccs1)Oc1cccc2c1scc2
  • InChi: 1S/C16H17NOS2/c1-17-9-7-13(15-6-3-10-19-15)18-14-5-2-4-12-8-11-20-16(12)14/h2-6,8,10-11,13,17H,7,9H2,1H3/t13-/m0/s1
  • InChiKey: ZPXUSHQKEKPOFJ-ZDUSSCGKSA-N  

Network

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Synonyms

  • (3S)-3-(benzothiophen-7-yloxy)-N-methyl-3-(2-thienyl)propan-1-amine
  • (3S)-3-(7-benzothiophenyloxy)-N-methyl-3-(2-thienyl)-1-propanamine
  • (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-yl-propan-1-amine
  • [(3S)-3-(benzothiophen-7-yloxy)-3-(2-thienyl)propyl]-methyl-amine

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
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0263 0.1906 0.031
Leishmania major carbonic anhydrase family protein, putative 0.0513 0.3983 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0124 0.0753 1
Entamoeba histolytica carbonic anhydrase, putative 0.0513 0.3983 0.5
Chlamydia trachomatis sulfate transporter 0.0033 0 0.5
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0033 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.0124 0.0753 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0988 0.7923 1
Plasmodium vivax sulfate transporter, putative 0.0033 0 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0513 0.3983 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0124 0.0753 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.049 0.379 0.3344
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0124 0.0753 1
Schistosoma mansoni carbonic anhydrase 0.0513 0.3983 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0124 0.0753 1
Mycobacterium ulcerans carbonic anhydrase 0.0513 0.3983 0.3983
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0033 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0124 0.0753 1
Echinococcus multilocularis carbonic anhydrase II 0.0124 0.0753 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1238 1 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0124 0.0753 1
Onchocerca volvulus 0.0207 0.1447 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1238 1 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0124 0.0753 1
Onchocerca volvulus Putative sulfate transporter 0.0207 0.1447 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.4 nM Binding affinity for Norepinephrine transporter ChEMBL. 15454233
Ki (binding) = 1.5 nM Binding affinity for 5-hydroxytryptamine transporter ChEMBL. 15454233
Ki (binding) = 120 nM Binding affinity for Dopamine transporter ChEMBL. 15454233

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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