Detailed information for compound 1713098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.415 | Formula: C22H25BrN2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSC[C@H]1CN(C(=O)[C@@H]1CC(=O)Nc1ccc(cc1)Br)CCc1ccccc1
  • InChi: 1S/C22H25BrN2O2S/c1-28-15-17-14-25(12-11-16-5-3-2-4-6-16)22(27)20(17)13-21(26)24-19-9-7-18(23)8-10-19/h2-10,17,20H,11-15H2,1H3,(H,24,26)/t17-,20-/m1/s1
  • InChiKey: WFEKEGOKDPIEFV-YLJYHZDGSA-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
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni hypothetical protein 0.0166 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3912 0.3912
Schistosoma mansoni hypothetical protein 0.0166 1 1
Onchocerca volvulus 0.0019 0.0017 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0017 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.1165 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.1165 0.1165
Brugia malayi TAR-binding protein 0.0076 0.3912 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3912 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2802 0.7163
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1165 0.4112
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.1165 0.1165
Echinococcus multilocularis RUN 0.0019 0.0017 0.0017
Onchocerca volvulus 0.0019 0.0017 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2802 0.7163
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0041 0.1505 0.3848
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.1688 0.4315
Echinococcus multilocularis dna polymerase eta 0.0044 0.1688 0.1688
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3912 0.3912
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1165 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3912 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0907 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.2384 0.2384
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3912 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.1165 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0017 0.0017
Echinococcus multilocularis geminin 0.0166 1 1
Brugia malayi hypothetical protein 0.0019 0.0017 0.0045
Echinococcus granulosus dna polymerase eta 0.0044 0.1688 0.1688
Leishmania major DNA polymerase eta, putative 0.0044 0.1688 1
Schistosoma mansoni rab6-interacting 0.0019 0.0017 0.0017
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.2384 0.2384
Loa Loa (eye worm) hypothetical protein 0.0044 0.1688 0.4315
Brugia malayi RNA binding protein 0.0076 0.3912 1
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0017 0.0045
Schistosoma mansoni polycystin 1-related 0.0019 0.0017 0.0017
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0017 0.0017
Brugia malayi hypothetical protein 0.0019 0.0017 0.0045
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2802 0.7163
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3912 0.3912
Schistosoma mansoni lipoxygenase 0.0054 0.2384 0.2384
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0017 0.0017
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1505 0.3848
Echinococcus granulosus RUN 0.0019 0.0017 0.0017
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1165 0.4112
Schistosoma mansoni loxhd1 0.0019 0.0017 0.0017
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0017 0.0017
Schistosoma mansoni lipoxygenase 0.0019 0.0017 0.0017
Schistosoma mansoni inositol monophosphatase 0.0036 0.1165 0.1165
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1165 0.4112
Brugia malayi Doublecortin family protein 0.0019 0.0017 0.0045
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3912 1
Schistosoma mansoni hypothetical protein 0.0041 0.1505 0.1505
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.1165 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2802 0.7163
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.0019 0.0017 0.0017
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.1165 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3912 0.3912
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.1688 1
Schistosoma mansoni rab6-interacting 0.0019 0.0017 0.0017
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3912 0.3912
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1165 0.5
Schistosoma mansoni inositol monophosphatase 0.0036 0.1165 0.1165
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0017 0.5
Brugia malayi Inositol-1 0.0036 0.1165 0.2979
Loa Loa (eye worm) hypothetical protein 0.0019 0.0017 0.0045
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3912 0.3912
Schistosoma mansoni DNA polymerase eta 0.0044 0.1688 0.1688
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0907 0.5
Loa Loa (eye worm) inositol-1 0.0036 0.1165 0.2979
Loa Loa (eye worm) hypothetical protein 0.0019 0.0017 0.0045
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.1165 1
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.1688 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.3912 0.3912

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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