Detailed information for compound 1815539

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.578 | Formula: C26H30O5S
  • H donors: 2 H acceptors: 4 LogP: 5.49 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCC1(CCc2ccccc2)CC(=C(C(=O)O1)SCCc1ccccc1)O
  • InChi: 1S/C26H30O5S/c27-22-19-26(16-8-7-13-23(28)29,17-14-20-9-3-1-4-10-20)31-25(30)24(22)32-18-15-21-11-5-2-6-12-21/h1-6,9-12,27H,7-8,13-19H2,(H,28,29)
  • InChiKey: PPBHYGYYEHHOBK-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
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
Loa Loa (eye worm) hypothetical protein 0.0545 0.2135 1
Loa Loa (eye worm) vesicle-fusing ATPase 0.0545 0.2135 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0929 0.5207 0.5
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0929 0.5207 0.5
Trypanosoma brucei Valosin-containing protein 0.0881 0.4825 0.5
Brugia malayi vesicle-fusing ATPase 0.0545 0.2135 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0384 0.085 0.085
Trypanosoma cruzi Valosin-containing protein, putative 0.0881 0.4825 0.5
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0881 0.4825 1
Entamoeba histolytica cdc48-like protein, putative 0.0881 0.4825 0.5
Toxoplasma gondii cell division protein CDC48AP 0.0556 0.2224 0.0000097958
Toxoplasma gondii cell division protein CDC48CY 0.0929 0.5207 1
Mycobacterium ulcerans ATPase 0.0556 0.2224 0.5
Mycobacterium tuberculosis Putative conserved ATPase 0.0556 0.2224 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0881 0.4825 0.4825
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0881 0.4825 0.5
Giardia lamblia AAA family ATPase 0.0556 0.2224 0.5
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0881 0.4825 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0929 0.5207 0.5207
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0929 0.5207 0.5
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0881 0.4825 0.5
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0929 0.5207 1
Brugia malayi valosin containing protein 0.0545 0.2135 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 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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