Detailed information for compound 1706771

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.574 | Formula: C26H36N2O5
  • H donors: 1 H acceptors: 3 LogP: 2.44 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCNC(=O)C[C@@H]1C[C@]2(CC(C)(C)CC=C2N(C1=O)Cc1ccccc1)C(=O)OC
  • InChi: 1S/C26H36N2O5/c1-25(2)12-11-21-26(18-25,24(31)33-4)16-20(15-22(29)27-13-8-14-32-3)23(30)28(21)17-19-9-6-5-7-10-19/h5-7,9-11,20H,8,12-18H2,1-4H3,(H,27,29)/t20-,26-/m1/s1
  • InChiKey: MTFSKZPARJFLJO-FQRUVTKNSA-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 Aberrant vpr protein 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0062 0.5817 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0062 0.5817 0.5
Mycobacterium ulcerans NAD-dependent deacetylase 0.0062 0.5817 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0062 0.5817 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0062 0.5817 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0062 0.5817 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 1 0.5
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0062 0.5817 0.5
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.0042 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0062 0.5817 0.5
Toxoplasma gondii histone deacetylase SIR2 0.0062 0.5817 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0062 0.5817 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0062 0.5817 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0062 0.5817 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0062 0.5817 0.5
Brugia malayi TAR-binding protein 0.0076 1 1
Giardia lamblia Transcriptional regulator, Sir2 family 0.0062 0.5817 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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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