Detailed information for compound 1656481

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.577 | Formula: C21H33NO3Si
  • H donors: 0 H acceptors: 0 LogP: 4.83 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCCC1=NCC(c2c1cc(OC)c(c2)OC)O[Si](C(C)(C)C)(C)C
  • InChi: 1S/C21H33NO3Si/c1-9-10-11-17-15-12-18(23-5)19(24-6)13-16(15)20(14-22-17)25-26(7,8)21(2,3)4/h9,12-13,20H,1,10-11,14H2,2-8H3
  • InChiKey: BFQCZPDFEOHOHK-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
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0160904 0.0956908 0.5
Echinococcus granulosus defective proboscis extension response 0.00605202 0.0297038 0.0297038
Loa Loa (eye worm) hypothetical protein 0.00605202 0.0297038 0.0297038
Loa Loa (eye worm) hypothetical protein 0.00605202 0.0297038 0.0297038
Echinococcus multilocularis 0.00699065 0.0358738 0.0358738
Echinococcus multilocularis Immunoglobulin 0.00605202 0.0297038 0.0297038
Loa Loa (eye worm) hypothetical protein 0.136981 0.890361 0.890361
Loa Loa (eye worm) hypothetical protein 0.00605202 0.0297038 0.0297038
Brugia malayi Protein kinase domain containing protein 0.15366 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.00756116 0.0396241 0.0396241
Brugia malayi Fibronectin type III domain containing protein 0.00605202 0.0297038 0.0297038
Schistosoma mansoni tyrosine kinase 0.00224732 0.00469379 0.00469379
Brugia malayi Immunoglobulin I-set domain containing protein 0.00756116 0.0396241 0.0396241
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0160904 0.0956908 1
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0160904 0.0956908 1
Schistosoma mansoni serine/threonine protein kinase 0.00757923 0.0397428 0.0397428
Echinococcus granulosus hypothetical protein 0.00699065 0.0358738 0.0358738
Echinococcus granulosus Immunoglobulin 0.00605202 0.0297038 0.0297038
Echinococcus granulosus roundabout 2 0.00758529 0.0397827 0.0397827
Entamoeba histolytica hypothetical protein 0.0160904 0.0956908 0.5
Echinococcus multilocularis neuroglian 0.0067902 0.0345562 0.0345562
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.00212185 0.00386898 0.00386898
Echinococcus multilocularis phosphatase and tensin 0.0160904 0.0956908 0.0956908
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.00684711 0.0349303 0.0349303
Loa Loa (eye worm) hypothetical protein 0.00699065 0.0358738 0.0358738
Echinococcus multilocularis basement membrane specific heparan sulfate 0.00605202 0.0297038 0.0297038
Echinococcus multilocularis dual specificity protein kinase clk2 0.00757923 0.0397428 0.0397428
Schistosoma mansoni pten 0.0160904 0.0956908 0.0956908
Brugia malayi Immunoglobulin I-set domain containing protein 0.00605202 0.0297038 0.0297038
Loa Loa (eye worm) CMGC/CLK protein kinase 0.00757923 0.0397428 0.0397428
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.00757923 0.0397428 0.5
Brugia malayi Protein kinase domain containing protein 0.00186588 0.00218639 0.00218639
Loa Loa (eye worm) hypothetical protein 0.00758529 0.0397827 0.0397827
Echinococcus granulosus phosphatase and tensin 0.0160904 0.0956908 0.0956908
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0160904 0.0956908 0.5
Trichomonas vaginalis pten, drome, putative 0.0160904 0.0956908 1
Echinococcus multilocularis Immunoglobulin 0.00605202 0.0297038 0.0297038
Plasmodium vivax formin 2, putative 0.0160904 0.0956908 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.00757923 0.0397428 0.5
Schistosoma mansoni serine/threonine protein kinase 0.15366 1 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.00605202 0.0297038 0.0297038
Loa Loa (eye worm) hypothetical protein 0.0160904 0.0956908 0.0956908
Loa Loa (eye worm) hypothetical protein 0.00605202 0.0297038 0.0297038
Echinococcus granulosus cyclin g associated kinase 0.15366 1 1
Loa Loa (eye worm) STE/STE11/MEKK2 protein kinase 0.00186588 0.00218639 0.00218639
Schistosoma mansoni atypical protein kinase C 0.00186588 0.00218639 0.00218639
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.00605202 0.0297038 0.0297038
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.00757923 0.0397428 0.5
Echinococcus multilocularis roundabout 2 0.00758529 0.0397827 0.0397827
Plasmodium falciparum protein serine/threonine kinase-1 0.00757923 0.0397428 0.5
Echinococcus multilocularis cyclin g associated kinase 0.15366 1 1
Loa Loa (eye worm) hypothetical protein 0.00684711 0.0349303 0.0349303
Schistosoma mansoni cell adhesion molecule 0.00684711 0.0349303 0.0349303
Brugia malayi Protein kinase domain containing protein 0.00757923 0.0397428 0.0397428
Loa Loa (eye worm) NAK/GAK protein kinase 0.15366 1 1
Loa Loa (eye worm) hypothetical protein 0.00605202 0.0297038 0.0297038
Echinococcus granulosus dual specificity protein kinase clk2 0.00757923 0.0397428 0.0397428
Schistosoma mansoni tensin 0.0160904 0.0956908 0.0956908
Giardia lamblia Kinase, CMGC CLK 0.00757923 0.0397428 0.5
Trypanosoma cruzi tyrosine phosphatase, putative 0.0160904 0.0956908 1
Brugia malayi daf-18 protein 0.0160904 0.0956908 0.0956908
Onchocerca volvulus 0.00186588 0.00218639 1
Echinococcus granulosus twitchin 0.00737878 0.0384252 0.0384252
Schistosoma mansoni nephrin 0.0067902 0.0345562 0.0345562
Schistosoma mansoni serine/threonine protein kinase 0.00757923 0.0397428 0.0397428
Echinococcus granulosus neuroglian 0.0067902 0.0345562 0.0345562
Schistosoma mansoni vesicular amine transporter 0.00605202 0.0297038 0.0297038
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.00186588 0.00218639 0.00218639
Loa Loa (eye worm) hypothetical protein 0.00605202 0.0297038 0.0297038
Leishmania major tyrosine phosphatase isoform, putative 0.0160904 0.0956908 1
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.113264 0.734454 0.734454
Loa Loa (eye worm) hypothetical protein 0.00758529 0.0397827 0.0397827
Brugia malayi hypothetical protein 0.00605202 0.0297038 0.0297038

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.0642 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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