Detailed information for compound 977499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.385 | Formula: C17H26O5
  • H donors: 1 H acceptors: 3 LogP: 2.17 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@H]2[C@]3([C@@H]1C(C)(C)C[C@]3(C)COC2=O)O
  • InChi: 1S/C17H26O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3/t9-,11+,12-,13+,16-,17-/m1/s1
  • InChiKey: MFOUCDNLAFNKML-SVLWDWOGSA-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
Onchocerca volvulus 0.0063 0.3826 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.3826 0.8104
Plasmodium falciparum phd finger protein, putative 0.0034 0.0077 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.3193 0.6763
Echinococcus multilocularis peregrin 0.0034 0.0077 0.0077
Echinococcus granulosus FTZ F1 alpha 0.0063 0.3826 0.3826
Brugia malayi Steroid receptor seven-up type 2 0.0063 0.3826 0.3826
Brugia malayi jmjC domain containing protein 0.0041 0.0994 0.0994
Brugia malayi nuclear receptor NHR-88 0.0063 0.3826 0.3826
Loa Loa (eye worm) hypothetical protein 0.0063 0.3826 0.8104
Loa Loa (eye worm) hypothetical protein 0.0058 0.3173 0.6721
Loa Loa (eye worm) hypothetical protein 0.0034 0.0077 0.0162
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0063 0.3826 0.3826
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0111 1 1
Brugia malayi PHD-finger family protein 0.0034 0.0077 0.0077
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0994 0.0994
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0063 0.3826 0.3826
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0063 0.3826 0.3826
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0063 0.3826 0.3826
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0063 0.3826 0.8104
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0077 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0994 0.1408
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.3173 0.6721
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0063 0.3826 0.5416
Onchocerca volvulus Protein ultraspiracle homolog 0.0063 0.3826 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0063 0.3826 0.5416
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0994 0.2106
Echinococcus granulosus PHD finger protein rhinoceros 0.0034 0.0077 0.0077
Loa Loa (eye worm) PHD-finger family protein 0.0034 0.0077 0.0162
Loa Loa (eye worm) hypothetical protein 0.0063 0.3826 0.8104
Echinococcus multilocularis thyroid hormone receptor alpha 0.0063 0.3826 0.3826
Brugia malayi ecdysteroid receptor 0.0063 0.3826 0.3826
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0063 0.3826 0.3826
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0063 0.3826 0.5416
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.4721 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0063 0.3826 0.3826
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0813 0.0813
Echinococcus granulosus peregrin 0.0034 0.0077 0.0077
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0063 0.3826 0.3826
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0063 0.3826 0.3826
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0063 0.3826 0.3826
Loa Loa (eye worm) hypothetical protein 0.0063 0.3826 0.8104
Schistosoma mansoni nuclear hormone receptor 0.0063 0.3826 0.5416
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0063 0.3826 0.3826
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0063 0.3826 0.8104
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0063 0.3826 0.8104
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0063 0.3826 0.3826
Loa Loa (eye worm) hypothetical protein 0.0063 0.3826 0.8104
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0063 0.3826 0.3826
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0063 0.3826 0.3826
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0063 0.3826 0.3826
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.3173 0.3173
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0063 0.3826 0.8104
Brugia malayi Nuclear hormone receptor-like 1 0.0063 0.3826 0.3826
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0063 0.3826 0.3826
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0063 0.3826 0.5416
Echinococcus granulosus jumonji domain containing protein 0.0047 0.1785 0.1785
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.1785 0.1785
Echinococcus multilocularis FTZ F1 alpha 0.0063 0.3826 0.3826
Schistosoma mansoni retinoic acid receptor RXR 0.0063 0.3826 0.5416
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0063 0.3826 0.3826
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0994 0.0994
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0063 0.3826 0.8104
Echinococcus multilocularis PHD finger protein rhinoceros 0.0034 0.0077 0.0077
Echinococcus granulosus ecdysone induced protein 78C 0.0063 0.3826 0.3826
Schistosoma mansoni coup transcription factor 0.0063 0.3826 0.5416
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0063 0.3826 0.8104
Brugia malayi photoreceptor-specific nuclear receptor 0.0063 0.3826 0.3826
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0077 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0063 0.3826 0.5416
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0034 0.0077 0.0109
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0063 0.3826 0.3826
Schistosoma mansoni RAR-like nuclear receptor 0.0063 0.3826 0.5416
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0063 0.3826 0.3826
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0063 0.3826 0.3826
Schistosoma mansoni jumonji domain containing protein 0.0088 0.7064 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.3826 0.8104
Loa Loa (eye worm) steroid hormone receptor 0.0063 0.3826 0.8104
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0063 0.3826 0.3826
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0063 0.3826 0.3826
Onchocerca volvulus Bile acid receptor homolog 0.0063 0.3826 1
Giardia lamblia PHD finger protein 15 0.0034 0.0077 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0063 0.3826 0.5416
Loa Loa (eye worm) hypothetical protein 0.0063 0.3826 0.8104
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0063 0.3826 0.3826
Loa Loa (eye worm) hypothetical protein 0.0063 0.3826 0.8104
Schistosoma mansoni thyroid hormone receptor 0.0063 0.3826 0.5416
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0063 0.3826 0.3826
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0111 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0994 0.1408
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0063 0.3826 0.8104
Brugia malayi steroid hormone receptor 0.0063 0.3826 0.3826
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0063 0.3826 0.3826
Schistosoma mansoni hypothetical protein 0.0039 0.0813 0.1151
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0063 0.3826 0.3826
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0063 0.3826 0.3826
Brugia malayi nuclear hormone receptor 0.0063 0.3826 0.3826
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0077 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0077 0.0109
Schistosoma mansoni thyroid hormone receptor 0.0063 0.3826 0.5416
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0063 0.3826 0.5416
Brugia malayi Bromodomain containing protein 0.0034 0.0077 0.0077
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0063 0.3826 0.3826
Loa Loa (eye worm) hypothetical protein 0.0039 0.0813 0.1723
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.3173 0.3173
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0063 0.3826 1

Activities

Activity type Activity value Assay description Source Reference
ID50 (ADMET) > 10 ug ml-1 Cytotoxicity against HUVEC after 24 hrs by MTT assay ChEMBL. 12662090
ID50 (functional) > 10 ug ml-1 Cytotoxicity against human HT1080 cells after 24 hrs by MTT assay ChEMBL. 12662090
ID50 (functional) > 10 ug ml-1 Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT assay ChEMBL. 12662090

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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