Detailed information for compound 1601526

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.352 | Formula: C21H16F3NO3
  • H donors: 1 H acceptors: 1 LogP: 5.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)Cc1cccc(c1)Oc1ccccc1
  • InChi: 1S/C21H16F3NO3/c22-21(23,24)28-18-11-9-16(10-12-18)25-20(26)14-15-5-4-8-19(13-15)27-17-6-2-1-3-7-17/h1-13H,14H2,(H,25,26)
  • InChiKey: LALRIWHBBBCGCE-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
Echinococcus granulosus intermediate filament protein 0.0041 0.0064 0.007
Echinococcus multilocularis isocitrate dehydrogenase 0.0012 0.0000042977 0.0000046999
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.4523 1 1
Brugia malayi isocitrate dehydrogenase 0.0012 0.0000042977 0.0000042977
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0394 0.0846 0.0926
Giardia lamblia Kinase, STE STE20 0.0394 0.0846 0.5
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.4137 0.9144 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0394 0.0846 0.0926
Loa Loa (eye worm) hypothetical protein 0.0037 0.0057 0.0057
Entamoeba histolytica protein kinase, putative 0.0394 0.0846 1
Brugia malayi P21-Rho-binding domain containing protein 0.0386 0.0829 0.0829
Brugia malayi Protein kinase domain 0.0394 0.0846 0.0846
Echinococcus multilocularis lamin 0.0041 0.0064 0.007
Schistosoma mansoni protein kinase 0.0386 0.0829 0.9801
Echinococcus granulosus lamin dm0 0.0041 0.0064 0.007
Entamoeba histolytica p21-activated kinase 0.0394 0.0846 1
Trichomonas vaginalis STE family protein kinase 0.0394 0.0846 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0609 0.1325 0.1448
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.4137 0.9144 1
Trichomonas vaginalis STE family protein kinase 0.0394 0.0846 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0394 0.0846 0.0926
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0012 0.0000042977 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0012 0.0000042977 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0015 0.0015
Onchocerca volvulus 0.0041 0.0064 0.5
Entamoeba histolytica protein kinase, putative 0.0394 0.0846 1
Onchocerca volvulus 0.0041 0.0064 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.002 0.0017 0.0019
Toxoplasma gondii isocitrate dehydrogenase 0.0012 0.0000042977 0.5
Echinococcus multilocularis lamin dm0 0.0041 0.0064 0.007
Brugia malayi latrophilin 2 splice variant baaae 0.0026 0.003 0.003
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0037 0.0057 0.0057
Schistosoma mansoni protein kinase 0.0394 0.0846 1
Brugia malayi P21-Rho-binding domain containing protein 0.0386 0.0829 0.0829
Schistosoma mansoni lamin 0.0041 0.0064 0.0751
Schistosoma mansoni tyrosine kinase 0.0386 0.0829 0.9801
Loa Loa (eye worm) hypothetical protein 0.0386 0.0829 0.0829
Schistosoma mansoni protein kinase 0.0394 0.0846 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0012 0.0000042977 0.0000046999
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0386 0.0829 0.9801
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0012 0.0000042977 0.5
Schistosoma mansoni lamin 0.0041 0.0064 0.0751
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0012 0.0000042977 0.5
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0386 0.0829 0.0907
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0012 0.0000042977 0.5
Brugia malayi Isocitrate dehydrogenase 0.0012 0.0000042977 0.0000042977
Trichomonas vaginalis STE family protein kinase 0.0394 0.0846 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0012 0.0000042977 0.5
Entamoeba histolytica protein kinase, putative 0.0394 0.0846 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0064 0.0064
Echinococcus granulosus PAK box P21 Rho binding 0.0386 0.0829 0.0907
Brugia malayi cytoplasmic intermediate filament protein 0.0022 0.0022 0.0022
Brugia malayi WH1 domain containing protein 0.0386 0.0829 0.0829
Schistosoma mansoni hypothetical protein 0.0386 0.0829 0.9801
Brugia malayi intermediate filament protein 0.0041 0.0064 0.0064
Schistosoma mansoni hypothetical protein 0.0386 0.0829 0.9801
Trichomonas vaginalis STE family protein kinase 0.0394 0.0846 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0012 0.0000042977 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0000042977 0.0000046999
Loa Loa (eye worm) hypothetical protein 0.0019 0.0015 0.0015
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0037 0.0057 0.0057
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0022 0.0022 0.0022
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0000042977 0.0000046999
Loa Loa (eye worm) hypothetical protein 0.002 0.0017 0.0017
Echinococcus multilocularis musashi 0.0041 0.0064 0.007
Echinococcus multilocularis PAK box P21 Rho binding 0.0394 0.0846 0.0926
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0394 0.0846 0.0926
Brugia malayi Calcitonin receptor-like protein seb-1 0.0037 0.0057 0.0057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0000042977 0.0000046999
Toxoplasma gondii isocitrate dehydrogenase 0.0012 0.0000042977 0.5
Trichomonas vaginalis STE family protein kinase 0.0394 0.0846 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0394 0.0846 0.0926
Schistosoma mansoni hypothetical protein 0.0386 0.0829 0.9801
Brugia malayi Intermediate filament tail domain containing protein 0.0041 0.0064 0.0064
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0394 0.0846 0.0926
Loa Loa (eye worm) intermediate filament protein 0.0041 0.0064 0.0064
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0012 0.0000042977 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0012 0.0000042977 0.0001
Echinococcus granulosus lamin 0.0041 0.0064 0.007
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0041 0.0064 0.0064
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0012 0.0000042977 0.0000046999
Schistosoma mansoni serine/threonine protein kinase 0.0386 0.0829 0.9801
Loa Loa (eye worm) hypothetical protein 0.004 0.0062 0.0062
Schistosoma mansoni hypothetical protein 0.0026 0.003 0.036
Schistosoma mansoni intermediate filament proteins 0.0041 0.0064 0.0751
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0386 0.0829 0.0907
Echinococcus multilocularis PAK box P21 Rho binding 0.0386 0.0829 0.0907
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0386 0.0829 0.0829
Schistosoma mansoni protein kinase 0.0394 0.0846 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0012 0.0000042977 0.0000042977
Loa Loa (eye worm) hypothetical protein 0.0026 0.003 0.003
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0386 0.0829 0.0907
Entamoeba histolytica protein kinase, putative 0.0394 0.0846 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.002 0.0017 0.0019

Activities

Activity type Activity value Assay description Source Reference
GI (ADMET) = 4.71 % Growth inhibition of human HepG2 cells at 20 uM after 48 hrs by MTT assay ChEMBL. 22197389
MIC (functional) = 32 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 to 11 days by microdilution method ChEMBL. 22197389
MIC90 (functional) = 16 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 to 11 days by microdilution method ChEMBL. 22197389

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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