Detailed information for compound 947712

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.559 | Formula: C28H33FO2
  • H donors: 1 H acceptors: 2 LogP: 6.4 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C#Cc2cccc(c2)F)C)C1)C
  • InChi: 1S/C28H33FO2/c1-27-14-12-21(30)17-19(27)7-8-22-23-9-10-25(28(23,2)15-13-24(22)27)26(31)11-6-18-4-3-5-20(29)16-18/h3-5,7,16,21-25,30H,8-10,12-15,17H2,1-2H3/t21-,22-,23-,24-,25+,27-,28-/m0/s1
  • InChiKey: NGURNONTYLZACB-XMLICAENSA-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
Echinococcus granulosus GPCR family 3 C terminal 0.026 0.0438 0.0001
Echinococcus multilocularis GPCR, family 3, C terminal 0.026 0.0438 0.0001
Loa Loa (eye worm) hypothetical protein 0.041 0.1279 0.088
Echinococcus granulosus metabotropic glutamate receptor 2 0.1341 0.648 0.632
Schistosoma mansoni lipoxygenase 0.026 0.0437 0.0477
Schistosoma mansoni metabotropic glutamate receptor 0.1341 0.648 0.7076
Loa Loa (eye worm) glutamate receptor 0.16 0.7932 0.7838
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.041 0.1279 0.088
Schistosoma mansoni metabotropic glutamate receptor 0.078 0.3346 0.3654
Schistosoma mansoni hypothetical protein 0.026 0.0438 0.0478
Echinococcus multilocularis metabotropic glutamate receptor 5 0.197 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.145 0.7091 0.8878
Loa Loa (eye worm) glutamate receptor 0.063 0.2505 0.2162
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.182 0.9159 1
Loa Loa (eye worm) hypothetical protein 0.197 1 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.026 0.0438 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.16 0.7932 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.1341 0.648 0.632
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.041 0.1279 0.088
Onchocerca volvulus Poor gastrulation protein homolog 0.026 0.0438 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.041 0.1279 0.1122
Brugia malayi metabotropic glutamate receptor type 2 0.078 0.3346 0.3881

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.48 uM Cytotoxic activity against human LNCAP cells after 48 hrs by MTT assay ChEMBL. 25456391
IC50 (functional) = 28.4 uM Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay ChEMBL. 25456391

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25456391

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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