Detailed information for compound 1815512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.563 | Formula: C29H24O4S
  • H donors: 1 H acceptors: 2 LogP: 6.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1=C(Sc2ccccc2C)C(=O)OC(C1)(COc1ccc2c(c1)cccc2)c1ccccc1
  • InChi: 1S/C29H24O4S/c1-20-9-5-8-14-26(20)34-27-25(30)18-29(33-28(27)31,23-12-3-2-4-13-23)19-32-24-16-15-21-10-6-7-11-22(21)17-24/h2-17,30H,18-19H2,1H3
  • InChiKey: ZFJWVOKAQZASCL-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Protease Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Protease   99 aa 102 aa 32.4 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Protease   99 aa 102 aa 32.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus solute carrier family 5 0.1847 1 1
Onchocerca volvulus 0.0471 0.2121 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.1847 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0236 0.0771 0.0771
Echinococcus multilocularis sodium:myo inositol cotransporter 0.1847 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0207 0.0609 0.287
Brugia malayi GH02984p 0.0471 0.2121 1
Brugia malayi Sodium:solute symporter family protein 0.0471 0.2121 1
Schistosoma mansoni metabotropic glutamate receptor 0.0174 0.0416 0.0416
Schistosoma mansoni high-affinity choline transporter 0.0471 0.2121 0.2121
Loa Loa (eye worm) hypothetical protein 0.0255 0.0883 0.1814
Loa Loa (eye worm) hypothetical protein 0.0471 0.2121 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0471 0.2121 0.1779
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.8172 0.8172
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0471 0.2121 0.5
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0471 0.2121 0.1779
Schistosoma mansoni sodium/solute symporter 0.0471 0.2121 0.2121
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1012 0.1012
Schistosoma mansoni inositol transporter 0.1847 1 1
Echinococcus multilocularis high affinity choline transporter 1 0.0471 0.2121 0.1779
Echinococcus granulosus high affinity choline transporter 1 0.0471 0.2121 0.1779
Loa Loa (eye worm) hypothetical protein 0.0471 0.2121 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.1847 1 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.1847 1 1
Schistosoma mansoni inositol transporter 0.1847 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0255 0.0883 0.0487
Echinococcus multilocularis solute carrier family 5 0.1847 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0255 0.0883 0.0487
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0188 0.0497 0.2343

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 61 nM Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate 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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