Detailed information for compound 1543429

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.328 | Formula: C20H16BrN3O3S
  • H donors: 2 H acceptors: 4 LogP: 4.1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(=C(COC(=O)CSc1ccc(cc1C)Br)O)c1nc2c([nH]1)cccc2
  • InChi: 1S/C20H16BrN3O3S/c1-12-8-13(21)6-7-18(12)28-11-19(26)27-10-17(25)14(9-22)20-23-15-4-2-3-5-16(15)24-20/h2-8,25H,10-11H2,1H3,(H,23,24)
  • InChiKey: KLQMOTDOHCDICI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
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
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.237 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0046 0.5
Brugia malayi hypothetical protein 0.003 0.0046 0.0046
Leishmania major 0.237 1 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0881 0.3666 0.3637
Schistosoma mansoni hypothetical protein 0.0102 0.0351 0.0261
Loa Loa (eye worm) hypothetical protein 0.006 0.0173 0.0127
Schistosoma mansoni fructose-16-bisphosphatase-related 0.237 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0173 0.0173
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0881 0.3666 0.3637
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0173 0.0173
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0881 0.3666 0.3637
Trypanosoma brucei fructose-1,6-bisphosphatase 0.237 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0046 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0046 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.237 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.053 0.0486
Schistosoma mansoni alkaline phosphatase 0.0196 0.0752 0.0667
Echinococcus granulosus fructose 16 bisphosphatase 1 0.237 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.237 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0091 0.0046
Brugia malayi MH2 domain containing protein 0.0144 0.053 0.053
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0091 0.0091
Schistosoma mansoni alkaline phosphatase 0.0196 0.0752 0.0667
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0173 0.0127
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0881 0.3666 0.3637
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.237 1 1
Toxoplasma gondii fructose-bisphospatase II 0.237 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.053 0.0486
Toxoplasma gondii fructose-bisphospatase I 0.0881 0.3666 0.3637

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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

No literature references available for this target.

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