Detailed information for compound 1656484

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 245.317 | Formula: C15H19NO2
  • H donors: 0 H acceptors: 0 LogP: 2.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCCC1=NCCc2c1cc(OC)c(c2)OC
  • InChi: 1S/C15H19NO2/c1-4-5-6-13-12-10-15(18-3)14(17-2)9-11(12)7-8-16-13/h4,9-10H,1,5-8H2,2-3H3
  • InChiKey: KGVVNZPXEONIGX-UHFFFAOYSA-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
Loa Loa (eye worm) TK/KIN16 protein kinase 0.00727171 0.0389627 0.0389627
Brugia malayi Fibronectin type III domain containing protein 0.00582034 0.029208 0.029208
Schistosoma mansoni tyrosine kinase 0.00216129 0.00461545 0.00461545
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.00729716 0.0391337 0.5
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0157347 0.0958424 1
Loa Loa (eye worm) hypothetical protein 0.00672304 0.0352751 0.0352751
Trypanosoma cruzi tyrosine phosphatase, putative 0.0157347 0.0958424 1
Loa Loa (eye worm) hypothetical protein 0.00582034 0.029208 0.029208
Brugia malayi Protein kinase domain containing protein 0.150261 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.00727171 0.0389627 0.0389627
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.00729716 0.0391337 0.5
Entamoeba histolytica hypothetical protein 0.0157347 0.0958424 0.5
Echinococcus multilocularis neuroglian 0.00653026 0.0339794 0.0339794
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.00204869 0.00385864 0.00385864
Schistosoma mansoni cell adhesion molecule 0.006585 0.0343473 0.0343473
Brugia malayi daf-18 protein 0.0157347 0.0958424 0.0958424
Echinococcus granulosus Immunoglobulin 0.00582034 0.029208 0.029208
Loa Loa (eye worm) hypothetical protein 0.00582034 0.029208 0.029208
Loa Loa (eye worm) hypothetical protein 0.00582034 0.029208 0.029208
Echinococcus multilocularis Immunoglobulin 0.00582034 0.029208 0.029208
Echinococcus multilocularis 0.00672304 0.0352751 0.0352751
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0157347 0.0958424 0.5
Echinococcus granulosus defective proboscis extension response 0.00582034 0.029208 0.029208
Loa Loa (eye worm) hypothetical protein 0.133953 0.890388 0.890388
Brugia malayi Immunoglobulin I-set domain containing protein 0.00582034 0.029208 0.029208
Loa Loa (eye worm) hypothetical protein 0.00729492 0.0391187 0.0391187
Schistosoma mansoni pten 0.0157347 0.0958424 0.0958424
Echinococcus granulosus phosphatase and tensin 0.0157347 0.0958424 0.0958424
Giardia lamblia Kinase, CMGC CLK 0.00729716 0.0391337 0.5
Loa Loa (eye worm) CMGC/CLK protein kinase 0.00729716 0.0391337 0.0391337
Brugia malayi Protein kinase domain containing protein 0.00180252 0.00220414 0.00220414
Echinococcus multilocularis basement membrane specific heparan sulfate 0.00582034 0.029208 0.029208
Echinococcus granulosus hypothetical protein 0.00672304 0.0352751 0.0352751
Schistosoma mansoni serine/threonine protein kinase 0.00729716 0.0391337 0.0391337
Echinococcus multilocularis cyclin g associated kinase 0.150261 1 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.00729716 0.0391337 0.0391337
Loa Loa (eye worm) hypothetical protein 0.00729492 0.0391187 0.0391187
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.006585 0.0343473 0.0343473
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.00582034 0.029208 0.029208
Schistosoma mansoni atypical protein kinase C 0.00180252 0.00220414 0.00220414
Brugia malayi Protein kinase domain containing protein 0.00729716 0.0391337 0.0391337
Loa Loa (eye worm) hypothetical protein 0.00582034 0.029208 0.029208
Echinococcus granulosus roundabout 2 0.00729492 0.0391187 0.0391187
Loa Loa (eye worm) hypothetical protein 0.006585 0.0343473 0.0343473
Echinococcus multilocularis roundabout 2 0.00729492 0.0391187 0.0391187
Loa Loa (eye worm) NAK/GAK protein kinase 0.150261 1 1
Plasmodium vivax formin 2, putative 0.0157347 0.0958424 1
Plasmodium falciparum protein serine/threonine kinase-1 0.00729716 0.0391337 0.5
Echinococcus multilocularis Immunoglobulin 0.00582034 0.029208 0.029208
Trichomonas vaginalis pten, drome, putative 0.0157347 0.0958424 1
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0157347 0.0958424 0.5
Loa Loa (eye worm) STE/STE11/MEKK2 protein kinase 0.00180252 0.00220414 0.00220414
Schistosoma mansoni Neurotrimin precursor (hNT) 0.00582034 0.029208 0.029208
Loa Loa (eye worm) hypothetical protein 0.0157347 0.0958424 0.0958424
Schistosoma mansoni serine/threonine protein kinase 0.150261 1 1
Echinococcus granulosus cyclin g associated kinase 0.150261 1 1
Loa Loa (eye worm) hypothetical protein 0.00582034 0.029208 0.029208
Schistosoma mansoni vesicular amine transporter 0.00582034 0.029208 0.029208
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.00180252 0.00220414 0.00220414
Echinococcus granulosus neuroglian 0.00653026 0.0339794 0.0339794
Schistosoma mansoni serine/threonine protein kinase 0.00729716 0.0391337 0.0391337
Brugia malayi hypothetical protein 0.00582034 0.029208 0.029208
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0157347 0.0958424 1
Loa Loa (eye worm) hypothetical protein 0.00582034 0.029208 0.029208
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.00729716 0.0391337 0.5
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.108928 0.722196 0.722196
Echinococcus multilocularis phosphatase and tensin 0.0157347 0.0958424 0.0958424
Schistosoma mansoni tensin 0.0157347 0.0958424 0.0958424
Echinococcus granulosus dual specificity protein kinase clk2 0.00729716 0.0391337 0.0391337
Schistosoma mansoni nephrin 0.00653026 0.0339794 0.0339794
Onchocerca volvulus 0.00180252 0.00220414 1
Leishmania major tyrosine phosphatase isoform, putative 0.0157347 0.0958424 1
Echinococcus granulosus twitchin 0.00710438 0.0378381 0.0378381

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 7.5075 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum 3D7 incubated for 72 hrs by DNA staining based MARK1 growth inhibition assay ChEMBL. 22727641
EC50 (ADMET) > 13.0208 uM Cytotoxicity against human HepG2 cells after 72 hrs by resazurin dye based CellTiterGlo reagent assay ChEMBL. 22727641

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22727641
Plasmodium falciparum ChEMBL23 22727641

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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