Detailed information for compound 503919

Basic information

Technical information
  • TDR Targets ID: 503919
  • Name: Almotriptan
  • MW: 335.464 | Formula: C17H25N3O2S
  • H donors: 1 H acceptors: 2 LogP: 1.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N1CCCC1)C
  • InChi: 1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
  • InChiKey: WKEMJKQOLOHJLZ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
  • N,N-dimethyl-2-[5-(1-pyrrolidinylsulfonylmethyl)-1H-indol-3-yl]ethanamine
  • dimethyl-[2-[5-(pyrrolidinosulfonylmethyl)-1H-indol-3-yl]ethyl]amine
  • dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]amine
  • 154323-57-6
  • SPBio_000395
  • Almogran
  • LAS-31416
  • D02824
  • Spectrum5_001554
  • BSPBio_002731
  • Spectrum_001884
  • Almotriptan (USAN)
  • KBio3_001951
  • PNU-180638
  • SPECTRUM1505204
  • Spectrum4_001134
  • NCGC00095135-01
  • NCGC00095135-02
  • Spectrum2_000498
  • KBioSS_002414
  • KBioGR_001647
  • Spectrum3_001006
  • KBio2_002408
  • KBio2_004976
  • KBio2_007544

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus lamin 0.0033 0.3537 1
Schistosoma mansoni lamin 0.0033 0.3537 0.6116
Echinococcus multilocularis lamin 0.0033 0.3537 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3537 0.3537
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0375 0.0375
Echinococcus granulosus lamin dm0 0.0033 0.3537 1
Echinococcus granulosus intermediate filament protein 0.0033 0.3537 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.3537 0.6116
Brugia malayi intermediate filament protein 0.0033 0.3537 0.3537
Echinococcus multilocularis musashi 0.0033 0.3537 1
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.3537 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0375 0.0375
Onchocerca volvulus 0.0033 0.3537 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.3397 0.3397
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.0033 0.3537 0.3537
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3537 0.3537
Loa Loa (eye worm) hypothetical protein 0.0019 0.0375 0.0375
Onchocerca volvulus 0.0033 0.3537 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3537 0.3537
Loa Loa (eye worm) hypothetical protein 0.0041 0.5545 0.5545
Schistosoma mansoni lamin 0.0033 0.3537 0.6116
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5545 0.5545
Schistosoma mansoni hypothetical protein 0.0041 0.5545 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 8.9 ml/min.kg Total body clearance in human ChEMBL. 19445515
CL_renal (ADMET) = 5.79 ml/min.kg Renal clearance in human ChEMBL. 19445515
F (ADMET) = 70 % Oral bioavailability in human ChEMBL. 17870541
F (ADMET) = 70 % Oral bioavailability in human ChEMBL. 17870541
Inhibition (ADMET) = 94.32760865 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 95.84866735 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) 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

2 literature references were collected for this gene.

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