Detailed information for compound 1185444

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.316 | Formula: C19H14F6N2O4
  • H donors: 0 H acceptors: 3 LogP: 5.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOC(=O)c1noc(c1)COc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
  • InChi: 1S/C19H14F6N2O4/c1-2-6-29-17(28)13-7-10(31-27-13)9-30-14-8-15(19(23,24)25)26-16-11(14)4-3-5-12(16)18(20,21)22/h3-5,7-8H,2,6,9H2,1H3
  • InChiKey: VFEJUAFLQMMCAB-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2409 0.2409
Echinococcus granulosus histone acetyltransferase KAT2B 0.0146 0.7314 0.7249
Echinococcus multilocularis cpg binding protein 0.0068 0.3163 0.2999
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0366 0.1839
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.1936 0.1787
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Onchocerca volvulus 0.0064 0.2971 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Brugia malayi hypothetical protein 0.0027 0.1013 0.0712
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0366 0.1839
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.0631 0.0169
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.1013 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0016 0.0439 0.0209
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.3726 0.3726
Schistosoma mansoni cpg binding protein 0.0064 0.2971 0.2971
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.1741 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2409 0.2227
Loa Loa (eye worm) acetyltransferase 0.0151 0.7536 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.1936 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0136 0.6748 0.6748
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.1013 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0151 0.7536 0.7477
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2409 0.2227
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.1741 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0064 0.2971 0.3376
Entamoeba histolytica hypothetical protein 0.0078 0.3726 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0016 0.0439 0.0209
Loa Loa (eye worm) hypothetical protein 0.0027 0.1013 0.0534
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Leishmania major hypothetical protein, conserved 0.0027 0.1013 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.1013 0.5815
Schistosoma mansoni hypothetical protein 0.0012 0.0235 0.0235
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.3726 0.3575
Schistosoma mansoni hypothetical protein 0.0078 0.3726 0.3726
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0366 0.1839
Brugia malayi CXXC zinc finger family protein 0.0064 0.2971 0.35
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2409 0.2409
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0086 0.0086
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.1936 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Schistosoma mansoni cpg binding protein 0.0068 0.3163 0.3163
Toxoplasma gondii histone lysine methyltransferase SET1 0.0125 0.6179 1
Echinococcus granulosus cpg binding protein 0.0068 0.3163 0.2999
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0016 0.0439 0.0209
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2409 0.2227
Entamoeba histolytica hypothetical protein 0.0078 0.3726 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0366 0.1839
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0016 0.0439 0.0209
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0439 0.0439
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.2409 0.27
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.1741 0.4673
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0366 0.1839
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0366 0.1839
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0366 0.1839
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.1013 0.5815
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.3726 0.3575
Brugia malayi hypothetical protein 0.0078 0.3726 0.4575
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2409 0.2227
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.1936 0.1742
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0151 0.7536 0.7536
Trichomonas vaginalis helicase, putative 0.0014 0.0366 0.1839
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.1936 1
Schistosoma mansoni cpg binding protein 0.0068 0.3163 0.3163
Brugia malayi acetyltransferase, GNAT family protein 0.0151 0.7536 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.2409 0.256
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.1013 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0366 0.1839
Entamoeba histolytica hypothetical protein 0.0078 0.3726 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.002 0.0645 0.042
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0366 0.1839
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.1936 0.1787
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.002 0.0645 0.042
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2409 0.2409
Entamoeba histolytica hypothetical protein 0.0078 0.3726 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1.8 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv after 72 hrs by microplate alamar blue assay ChEMBL. 20022500
MIC (functional) = 26.1 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv after 28 hrs by low oxygen recovery assay ChEMBL. 20022500

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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