Detailed information for compound 372282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.396 | Formula: C21H22O5
  • H donors: 1 H acceptors: 3 LogP: 2.84 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCO[C@H]1CCc2c(C1(C)C)ccc1c2C(=O)C(=O)c2c1occ2C
  • InChi: 1S/C21H22O5/c1-11-10-26-20-13-4-6-14-12(17(13)19(24)18(23)16(11)20)5-7-15(21(14,2)3)25-9-8-22/h4,6,10,15,22H,5,7-9H2,1-3H3/t15-/m0/s1
  • InChiKey: IDHWDYNBKACCTB-HNNXBMFYSA-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 soluble guanylate cyclase gcy 0.0153 0.8293 0.8293
Echinococcus multilocularis jun protein 0.009 0.3161 0.5051
Schistosoma mansoni soluble guanylate cyclase gcy 0.0173 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0139 0.0139
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0064 0.0977 0.1562
Schistosoma mansoni soluble guanylate cyclase gcy 0.0153 0.8293 0.8293
Loa Loa (eye worm) guanylyl cyclase/natriuretic peptide receptor 0.0173 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0139 0.0139
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.6259 1
Schistosoma mansoni lipoxygenase 0.0128 0.6259 0.6259
Onchocerca volvulus 0.0173 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.0977 0.0977
Schistosoma mansoni jun-related protein 0.0073 0.1768 0.1768
Loa Loa (eye worm) hypothetical protein 0.0173 1 1
Schistosoma mansoni hypothetical protein 0.0056 0.0344 0.0344
Echinococcus granulosus jun protein 0.009 0.3161 0.5051
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.009 0.3161 0.5051
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.0977 0.0977
Schistosoma mansoni soluble guanylate cyclase gcy 0.0153 0.8293 0.8293
Brugia malayi jmjC domain containing protein 0.0064 0.0977 0.0977
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0139 0.0139
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0139 0.0139
Brugia malayi jmjC domain containing protein 0.0064 0.0977 0.0977
Brugia malayi bZIP transcription factor family protein 0.009 0.3161 0.3161
Echinococcus multilocularis lysine specific demethylase 5A 0.0064 0.0977 0.1562
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.6259 1
Schistosoma mansoni jumonji domain containing protein 0.0064 0.0977 0.0977
Brugia malayi hypothetical protein 0.0071 0.1564 0.1564
Loa Loa (eye worm) hypothetical protein 0.0088 0.2957 0.2957
Schistosoma mansoni lipoxygenase 0.0089 0.3089 0.3089
Schistosoma mansoni soluble guanylyl cyclase beta-3 0.0144 0.7627 0.7627
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.009 0.3161 0.5051
Echinococcus granulosus lysine specific demethylase 5A 0.0064 0.0977 0.1562
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.0977 0.0977
Schistosoma mansoni hypothetical protein 0.0073 0.1768 0.1768
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.0977 0.1562
Schistosoma mansoni hypothetical protein 0.0144 0.7627 0.7627

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antiproliferative activity against RAW 264.7 cells in RANKL-induced osteoclastogenesis ChEMBL. 16872829
IC50 (functional) = 10.24 uM Inhibition of TRAP activity in RANKL-induced osteoclastogenesis in RAW 264.7 cells ChEMBL. 16872829
IC50 (functional) = 10.24 uM Inhibition of TRAP activity in RANKL-induced osteoclastogenesis in RAW 264.7 cells ChEMBL. 16872829

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 16872829

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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