Detailed information for compound 978742

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.539 | Formula: C24H36O6
  • H donors: 1 H acceptors: 3 LogP: 3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)O[C@]1(C)CCC2[C@H]3[C@@H]1C1CC(=C)[C@H](O)CC[C@](C3O1)(C)OC(=O)[C@@H]2C
  • InChi: 1S/C24H36O6/c1-6-7-18(26)29-23(4)10-8-15-14(3)22(27)30-24(5)11-9-16(25)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,25H,2,6-12H2,1,3-5H3/t14-,15?,16-,17?,19+,20+,21?,23-,24+/m1/s1
  • InChiKey: UCDUEWRTJNDUNP-XPLXFLRVSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni proliferating cell nuclear antigen 0.00433242 1 1
Schistosoma mansoni proliferating cell nuclear antigen 0.00433242 1 1
Onchocerca volvulus 0.00258047 0 0.5
Loa Loa (eye worm) proliferating cell nuclear antigen 0.00433242 1 1
Trypanosoma cruzi proliferative cell nuclear antigen (PCNA), putative 0.00433242 1 0.5
Onchocerca volvulus 0.00258047 0 0.5
Trichomonas vaginalis proliferating cell nuclear antigen, putative 0.00433242 1 0.5
Toxoplasma gondii proliferating cell nuclear antigen PCNA1 0.00433242 1 0.5
Onchocerca volvulus 0.00258047 0 0.5
Onchocerca volvulus 0.00258047 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.00258047 0 0.5
Onchocerca volvulus 0.00258047 0 0.5
Brugia malayi proliferating cell nuclear antigen (PCNA) 0.00433242 1 1
Plasmodium vivax proliferating cell nuclear antigen, putative 0.00433242 1 0.5
Onchocerca volvulus 0.00258047 0 0.5
Onchocerca volvulus 0.00258047 0 0.5
Onchocerca volvulus 0.00258047 0 0.5
Onchocerca volvulus 0.00258047 0 0.5
Onchocerca volvulus 0.00258047 0 0.5
Echinococcus granulosus proliferating cell nuclear antigen 0.00433242 1 1
Trypanosoma cruzi proliferative cell nuclear antigen (PCNA), putative 0.00433242 1 0.5
Onchocerca volvulus 0.00258047 0 0.5
Leishmania major proliferative cell nuclear antigen (PCNA), putative 0.00433242 1 0.5
Plasmodium falciparum proliferating cell nuclear antigen 1 0.00433242 1 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.00258047 0 0.5
Onchocerca volvulus 0.00258047 0 0.5
Entamoeba histolytica proliferating cell nuclear antigen, putative 0.00433242 1 0.5
Onchocerca volvulus 0.00258047 0 0.5
Echinococcus multilocularis proliferating cell nuclear antigen 0.00433242 1 1
Onchocerca volvulus 0.00258047 0 0.5
Onchocerca volvulus 0.00258047 0 0.5
Giardia lamblia PcnA 0.00433242 1 0.5
Onchocerca volvulus 0.00258047 0 0.5
Trichomonas vaginalis proliferating cell nuclear antigen, putative 0.00433242 1 0.5
Trypanosoma brucei proliferative cell nuclear antigen (PCNA), putative 0.00433242 1 0.5
Onchocerca volvulus 0.00258047 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of Cdc25 ChEMBL. 12662092
Activity (binding) Inhibition of Cdc2/cyclin B ChEMBL. 12662092
Activity (functional) Antitubercular activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/ml ChEMBL. 12662092
IC50 (functional) = 13 ug ml-1 Antimalarial activity as Plasmodium falciparum DNA by PicoGreen microfluorimetry ChEMBL. 12662092

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 12662092

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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