Detailed information for compound 1656485

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.342 | Formula: C16H21NO4
  • H donors: 0 H acceptors: 0 LogP: 1.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2C(=NCCc2cc1OC)CC1(C)OCCO1
  • InChi: 1S/C16H21NO4/c1-16(20-6-7-21-16)10-13-12-9-15(19-3)14(18-2)8-11(12)4-5-17-13/h8-9H,4-7,10H2,1-3H3
  • InChiKey: LPKLRWHRJYCWEF-UHFFFAOYSA-N  


Substructure search Similarity search

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) hypothetical protein 0.00580472 0.0287288 0.0287288
Loa Loa (eye worm) hypothetical protein 0.00580472 0.0287288 0.0287288
Echinococcus multilocularis 0.006705 0.0346963 0.0346963
Echinococcus multilocularis Immunoglobulin 0.00580472 0.0287288 0.0287288
Echinococcus granulosus defective proboscis extension response 0.00580472 0.0287288 0.0287288
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0159518 0.095989 0.5
Loa Loa (eye worm) hypothetical protein 0.135801 0.890414 0.890414
Brugia malayi Fibronectin type III domain containing protein 0.00580472 0.0287288 0.0287288
Schistosoma mansoni tyrosine kinase 0.00215549 0.00453972 0.00453972
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0072522 0.0383235 0.0383235
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.00728562 0.038545 0.5
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0159518 0.095989 1
Trypanosoma cruzi tyrosine phosphatase, putative 0.0159518 0.095989 1
Loa Loa (eye worm) hypothetical protein 0.006705 0.0346963 0.0346963
Loa Loa (eye worm) hypothetical protein 0.00580472 0.0287288 0.0287288
Brugia malayi Immunoglobulin I-set domain containing protein 0.0072522 0.0383235 0.0383235
Brugia malayi Protein kinase domain containing protein 0.152333 1 1
Entamoeba histolytica hypothetical protein 0.0159518 0.095989 0.5
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.00728562 0.038545 0.5
Echinococcus multilocularis neuroglian 0.00651274 0.0334219 0.0334219
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.00205124 0.00384865 0.00384865
Brugia malayi daf-18 protein 0.0159518 0.095989 0.095989
Schistosoma mansoni cell adhesion molecule 0.00656732 0.0337837 0.0337837
Echinococcus granulosus Immunoglobulin 0.00580472 0.0287288 0.0287288
Echinococcus multilocularis basement membrane specific heparan sulfate 0.00580472 0.0287288 0.0287288
Echinococcus granulosus hypothetical protein 0.006705 0.0346963 0.0346963
Schistosoma mansoni serine/threonine protein kinase 0.00728562 0.038545 0.038545
Brugia malayi Immunoglobulin I-set domain containing protein 0.00580472 0.0287288 0.0287288
Loa Loa (eye worm) hypothetical protein 0.00727534 0.0384769 0.0384769
Schistosoma mansoni pten 0.0159518 0.095989 0.095989
Giardia lamblia Kinase, CMGC CLK 0.00728562 0.038545 0.5
Echinococcus granulosus phosphatase and tensin 0.0159518 0.095989 0.095989
Brugia malayi Protein kinase domain containing protein 0.00180573 0.0022213 0.0022213
Loa Loa (eye worm) CMGC/CLK protein kinase 0.00728562 0.038545 0.038545
Plasmodium vivax formin 2, putative 0.0159518 0.095989 1
Plasmodium falciparum protein serine/threonine kinase-1 0.00728562 0.038545 0.5
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0159518 0.095989 0.5
Trichomonas vaginalis pten, drome, putative 0.0159518 0.095989 1
Echinococcus multilocularis Immunoglobulin 0.00580472 0.0287288 0.0287288
Loa Loa (eye worm) STE/STE11/MEKK2 protein kinase 0.00180573 0.0022213 0.0022213
Schistosoma mansoni serine/threonine protein kinase 0.152333 1 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.00580472 0.0287288 0.0287288
Loa Loa (eye worm) hypothetical protein 0.0159518 0.095989 0.095989
Loa Loa (eye worm) hypothetical protein 0.00580472 0.0287288 0.0287288
Echinococcus granulosus cyclin g associated kinase 0.152333 1 1
Loa Loa (eye worm) hypothetical protein 0.00727534 0.0384769 0.0384769
Echinococcus multilocularis dual specificity protein kinase clk2 0.00728562 0.038545 0.038545
Echinococcus multilocularis cyclin g associated kinase 0.152333 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.00656732 0.0337837 0.0337837
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.00580472 0.0287288 0.0287288
Schistosoma mansoni atypical protein kinase C 0.00180573 0.0022213 0.0022213
Brugia malayi Protein kinase domain containing protein 0.00728562 0.038545 0.038545
Echinococcus granulosus roundabout 2 0.00727534 0.0384769 0.0384769
Loa Loa (eye worm) hypothetical protein 0.00580472 0.0287288 0.0287288
Loa Loa (eye worm) hypothetical protein 0.00656732 0.0337837 0.0337837
Echinococcus multilocularis roundabout 2 0.00727534 0.0384769 0.0384769
Loa Loa (eye worm) NAK/GAK protein kinase 0.152333 1 1
Echinococcus multilocularis phosphatase and tensin 0.0159518 0.095989 0.095989
Echinococcus granulosus dual specificity protein kinase clk2 0.00728562 0.038545 0.038545
Schistosoma mansoni tensin 0.0159518 0.095989 0.095989
Schistosoma mansoni nephrin 0.00651274 0.0334219 0.0334219
Leishmania major tyrosine phosphatase isoform, putative 0.0159518 0.095989 1
Onchocerca volvulus 0.00180573 0.0022213 1
Echinococcus granulosus twitchin 0.00709336 0.0372706 0.0372706
Echinococcus granulosus neuroglian 0.00651274 0.0334219 0.0334219
Schistosoma mansoni vesicular amine transporter 0.00580472 0.0287288 0.0287288
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.00180573 0.0022213 0.0022213
Schistosoma mansoni serine/threonine protein kinase 0.00728562 0.038545 0.038545
Brugia malayi hypothetical protein 0.00580472 0.0287288 0.0287288
Loa Loa (eye worm) hypothetical protein 0.00580472 0.0287288 0.0287288
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0159518 0.095989 1
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.108635 0.710346 0.710346
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.00728562 0.038545 0.5

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
Plasmodium falciparum ChEMBL23 22727641
Homo sapiens 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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