Detailed information for compound 1713429

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.792 | Formula: C36H40N4O4S
  • H donors: 2 H acceptors: 5 LogP: 4.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC[C@@H]1N(Cc2c1c(nc(c2)C(=O)NCc1ccccc1)c1cccc(c1)c1cccc(c1)C(=O)N(C)C)S(=O)C(C)(C)C
  • InChi: 1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-11-7-6-8-12-24)38-33(32(29)31(40)17-18-41)27-15-9-13-25(19-27)26-14-10-16-28(20-26)35(43)39(4)5/h6-16,19-21,31,41H,17-18,22-23H2,1-5H3,(H,37,42)/t31-,45?/m0/s1
  • InChiKey: LFBXRJWXGRWLKM-MBUNHNLMSA-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 ataxin 2 Starlite/ChEMBL No references
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
Brugia malayi Pre-SET motif family protein 0.0035 0.0126 0.068
Brugia malayi hypothetical protein 0.003 0.0089 0.0483
Echinococcus granulosus geminin 0.0191 0.1423 1
Schistosoma mansoni hypothetical protein 0.0191 0.1423 0.1313
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0089 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0336 0.1401
Schistosoma mansoni hypothetical protein 0.0191 0.1423 0.1313
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0336 0.1816
Loa Loa (eye worm) hypothetical protein 0.0035 0.0126 0.0207
Loa Loa (eye worm) hypothetical protein 0.006 0.0336 0.1401
Echinococcus multilocularis geminin 0.0191 0.1423 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0089 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0089 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0126 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0336 0.1816
Mycobacterium tuberculosis Possible exported protein 0.1041 0.8468 0.5
Plasmodium vivax SET domain protein, putative 0.0035 0.0126 1
Schistosoma mansoni hypothetical protein 0.0041 0.0178 0.0053
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0089 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0126 0.0081
Loa Loa (eye worm) hypothetical protein 0.0041 0.0178 0.0504
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0243 0.185 1
Brugia malayi Pre-SET motif family protein 0.0243 0.185 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0223 0.1685 0.1579
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0178 0.0963
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0089 0.5
Trichomonas vaginalis set domain proteins, putative 0.0276 0.2128 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0089 0.5
Onchocerca volvulus 0.0276 0.2128 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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