Detailed information for compound 1512201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.428 | Formula: C21H26O5
  • H donors: 1 H acceptors: 1 LogP: 1.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1occ2c1CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2
  • InChi: 1S/C21H26O5/c1-4-14-10-5-6-13-11(12(10)8-23-14)7-15-21(24-15)18(22)19(9(2)3)16(25-19)17-20(13,21)26-17/h8-9,11,13,15-18,22H,4-7H2,1-3H3/t11-,13-,15-,16-,17-,18+,19-,20-,21+/m0/s1
  • InChiKey: VJXOWXDNUANFQI-JNFWGSAOSA-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 serine threonine protein kinase nrc 0.0848 0.6611 1
Trichomonas vaginalis AGC family protein kinase 0.0437 0.3357 0.0111
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0848 0.6611 1
Giardia lamblia Kinase, AGC PKA 0.0848 0.6611 0.5
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0437 0.3357 0.3357
Brugia malayi Protein kinase domain containing protein 0.0437 0.3357 0.3357
Echinococcus granulosus nervana 2 0.0839 0.6537 0.977
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0839 0.6537 0.977
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0839 0.6537 0.977
Echinococcus granulosus nervana 2 0.0839 0.6537 0.977
Trichomonas vaginalis AGC family protein kinase 0.0437 0.3357 0.0111
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0848 0.6611 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0848 0.6611 0.5
Brugia malayi Protein kinase domain containing protein 0.0437 0.3357 0.3357
Entamoeba histolytica PH domain containing protein kinase, putative 0.0848 0.6611 0.4899
Trichomonas vaginalis AGC family protein kinase 0.0437 0.3357 0.0111
Schistosoma mansoni serine/threonine-protein kinase 0.0848 0.6611 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0839 0.6537 0.977
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0848 0.6611 1
Trypanosoma cruzi Protein kinase B 0.0848 0.6611 1
Echinococcus multilocularis nervana 2 0.0839 0.6537 0.977
Echinococcus granulosus serine/threonine protein kinase 0.0848 0.6611 1
Loa Loa (eye worm) hypothetical protein 0.0437 0.3357 0.3357
Loa Loa (eye worm) AGC/PKN protein kinase 0.0437 0.3357 0.3357
Trichomonas vaginalis AGC family protein kinase 0.0437 0.3357 0.0111
Brugia malayi protein kinase C II. 0.0437 0.3357 0.3357
Entamoeba histolytica protein kinase 2, putative 0.0848 0.6611 0.4899
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0437 0.3357 0.3357
Loa Loa (eye worm) AGC/NDR protein kinase 0.0437 0.3357 0.3357
Echinococcus multilocularis rac serine:threonine kinase 0.0848 0.6611 1
Schistosoma mansoni serine/threonine-protein kinase 0.0848 0.6611 1
Brugia malayi Hr1 repeat family protein 0.0437 0.3357 0.3357
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0848 0.6611 1
Echinococcus granulosus Glutaredoxin protein 5 0.0839 0.6537 0.977
Echinococcus multilocularis nervana 2 0.0839 0.6537 0.977
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0437 0.3357 0.3357
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0437 0.3357 0.3357
Entamoeba histolytica PH domain containing protein kinase, putative 0.0848 0.6611 0.4899
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0848 0.6611 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 13.4 uM Cytotoxicity against human A549 cells ChEMBL. 21470864
IC50 (functional) > 13.4 uM Cytotoxicity against human HT-29 cells ChEMBL. 21470864

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21470864

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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