Detailed information for compound 1492088

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.735 | Formula: C34H44N4O8
  • H donors: 7 H acceptors: 8 LogP: 1.4 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)[C@H](O)C)NCCCc1c2ccccc2cc2c1cccc2
  • InChi: 1S/C34H44N4O8/c1-19(2)29(34(45)46)37-31(42)20(3)36-33(44)30(21(4)39)38-32(43)27(15-16-28(40)41)35-17-9-14-26-24-12-7-5-10-22(24)18-23-11-6-8-13-25(23)26/h5-8,10-13,18-21,27,29-30,35,39H,9,14-17H2,1-4H3,(H,36,44)(H,37,42)(H,38,43)(H,40,41)(H,45,46)/t20-,21+,27-,29-,30-/m0/s1
  • InChiKey: WQNAIFKZOSUNID-LKJHYFBTSA-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 discs, large homolog 4 (Drosophila) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni cell polarity protein Get druggable targets OG5_128958 All targets in OG5_128958
Schistosoma japonicum Disks large homolog 2, putative Get druggable targets OG5_128958 All targets in OG5_128958
Loa Loa (eye worm) guanylate kinase Get druggable targets OG5_128958 All targets in OG5_128958
Echinococcus granulosus disks large 3 Get druggable targets OG5_128958 All targets in OG5_128958
Loa Loa (eye worm) lethal(1)discs large-1 tumor suppressor Get druggable targets OG5_128958 All targets in OG5_128958
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128958 All targets in OG5_128958
Schistosoma japonicum IPR001452,Src homology-3;IPR001478,PDZ/DHR/GLGF,domain-containing Get druggable targets OG5_128958 All targets in OG5_128958
Echinococcus multilocularis disks large 3 Get druggable targets OG5_128958 All targets in OG5_128958
Schistosoma japonicum Disks large homolog 4, putative Get druggable targets OG5_128958 All targets in OG5_128958
Brugia malayi Guanylate kinase family protein Get druggable targets OG5_128958 All targets in OG5_128958
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128958 All targets in OG5_128958
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis tight junction protein ZO 3 discs, large homolog 4 (Drosophila) 721 aa 598 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis disks large 3 0.0029 0.8596 0.5
Echinococcus granulosus disks large 3 0.0029 0.8596 0.5
Onchocerca volvulus 0.0012 0.0771 0.5
Loa Loa (eye worm) lethal(1)discs large-1 tumor suppressor 0.0027 0.7825 1
Schistosoma mansoni cell polarity protein 0.0029 0.8596 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9 uM Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay ChEMBL. 21322614
Ki (binding) = 95 uM Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay ChEMBL. 21322614

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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