Detailed information for compound 1557615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.362 | Formula: C19H18FN3O4
  • H donors: 2 H acceptors: 2 LogP: 2.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)Nc2ccnc3c2cccc3F)cc(c1OC)OC
  • InChi: 1S/C19H18FN3O4/c1-25-15-9-11(10-16(26-2)18(15)27-3)22-19(24)23-14-7-8-21-17-12(14)5-4-6-13(17)20/h4-10H,1-3H3,(H2,21,22,23,24)
  • InChiKey: IEJARMRIXWECGU-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 gabp alpha 0.0073 0.0719 0.236
Echinococcus multilocularis tar DNA binding protein 0.0258 0.3046 0.3046
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0258 0.3046 1
Schistosoma mansoni ap endonuclease 0.0039 0.0293 0.0962
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0966 0.3171
Loa Loa (eye worm) hypothetical protein 0.0024 0.0114 0.0375
Brugia malayi Ets-domain containing protein 0.0073 0.0719 0.236
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0267 0.8559
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0249 0.7513
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0267 0.4207
Echinococcus multilocularis pyruvate kinase 0.0035 0.0249 0.0249
Chlamydia trachomatis pyruvate kinase 0.0035 0.0249 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0267 0.4207
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0609 1
Schistosoma mansoni pyruvate kinase 0.0035 0.0249 0.0816
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0249 0.7513
Leishmania major pyruvate kinase 0.0035 0.0249 0.2712
Echinococcus granulosus pyruvate kinase 0.0018 0.0035 0.0113
Mycobacterium leprae Probable pyruvate kinase PykA 0.0035 0.0249 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0267 0.0518
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0966 0.3171
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0114 0.3087
Entamoeba histolytica hypothetical protein 0.0038 0.029 0.984
Brugia malayi RNA binding protein 0.0258 0.3046 1
Loa Loa (eye worm) inositol-1 0.0037 0.0267 0.0878
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.0966 0.3171
Entamoeba histolytica hypothetical protein 0.0038 0.029 0.984
Echinococcus multilocularis pyruvate kinase 0.0018 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0033 0.0222 0.0728
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0609 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0293 1
Loa Loa (eye worm) RNA binding protein 0.0258 0.3046 1
Echinococcus granulosus pyruvate kinase 0.0018 0.0035 0.0113
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0966 0.0966
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0249 0.0816
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0249 0.0816
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0114 0.1388
Brugia malayi Fli-1 protein 0.022 0.2572 0.8442
Schistosoma mansoni pyruvate kinase 0.0018 0.0035 0.0113
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0293 0.0962
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.0249 0.0752
Toxoplasma gondii exonuclease III APE 0.0039 0.0293 0.4498
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0267 0.8559
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0267 0.8559
Brugia malayi Ets-domain containing protein 0.0073 0.0719 0.236
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0413 0.1356
Brugia malayi Inositol-1 0.0037 0.0267 0.0878
Brugia malayi hypothetical protein 0.0038 0.029 0.0953
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0293 0.0293
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0293 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.0154 0.0505
Echinococcus granulosus pyruvate kinase 0.0035 0.0249 0.0816
Plasmodium vivax pyruvate kinase, putative 0.0035 0.0249 0.828
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0293 0.1892
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.0249 0.0816
Entamoeba histolytica hypothetical protein 0.0038 0.029 0.984
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0293 1
Onchocerca volvulus Huntingtin homolog 0.0244 0.287 1
Entamoeba histolytica hypothetical protein 0.0038 0.029 0.984
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0154 0.0505
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0609 0.2001
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0293 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0966 0.3171
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.0719 0.236
Echinococcus multilocularis pyruvate kinase 0.0035 0.0249 0.0249
Schistosoma mansoni hypothetical protein 0.0033 0.0222 0.0728
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0966 0.3171
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3046 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0293 0.1232
Brugia malayi hypothetical protein 0.0016 0.0006 0.002
Echinococcus multilocularis pyruvate kinase 0.0028 0.0156 0.0156
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0609 1
Schistosoma mansoni pyruvate kinase 0.0035 0.0249 0.0816
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0267 0.0267
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0267 0.8549
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0413 0.1356
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0609 0.0609
Loa Loa (eye worm) hypothetical protein 0.0244 0.287 0.942
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3046 1
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.0719 0.0719
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0293 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0966 0.3171
Loa Loa (eye worm) hypothetical protein 0.0035 0.0249 0.0816
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.0966 0.3171
Giardia lamblia Pyruvate kinase 0.0035 0.0249 0.828
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.029 0.0953
Echinococcus granulosus tar DNA binding protein 0.0258 0.3046 1
Schistosoma mansoni ap endonuclease 0.0039 0.0293 0.0962
Plasmodium falciparum pyruvate kinase 0.0035 0.0249 0.828
Onchocerca volvulus Huntingtin homolog 0.0244 0.287 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0609 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0293 0.361
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0293 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0293 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0267 0.4049
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0114 0.3087
Leishmania major pyruvate kinase 0.0035 0.0249 0.2712
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0609 0.2001
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0293 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0222 0.0728
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3046 1
Loa Loa (eye worm) fli-1 protein 0.022 0.2572 0.8442
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0249 0.0816
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3046 1
Echinococcus multilocularis geminin 0.0168 0.1913 0.1913
Schistosoma mansoni hypothetical protein 0.0168 0.1913 0.6279
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.0249 0.7513
Echinococcus granulosus pyruvate kinase 0.0035 0.0249 0.0816
Schistosoma mansoni inositol monophosphatase 0.0037 0.0267 0.0878
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0609 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0609 0.2001
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0267 0.4207
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0609 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.287 0.942
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.029 0.029
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0293 0.0962
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.0249 0.3724
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0114 0.3087
Schistosoma mansoni ets-related 0.022 0.2572 0.8442
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.029 0.0953
Schistosoma mansoni hypothetical protein 0.0168 0.1913 0.6279
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0267 0.309
Brugia malayi hypothetical protein 0.0024 0.0114 0.0375
Brugia malayi hypothetical protein 0.0244 0.287 0.942
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0293 1
Brugia malayi RNA recognition motif domain containing protein 0.0258 0.3046 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0293 1
Echinococcus granulosus geminin 0.0168 0.1913 0.6279
Echinococcus multilocularis pyruvate kinase 0.0018 0.0035 0.0035
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.0719 0.236
Loa Loa (eye worm) hypothetical protein 0.0048 0.0413 0.1356
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3046 1
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0267 0.0878
Echinococcus multilocularis pyruvate kinase 0.0018 0.0035 0.0035
Trypanosoma brucei pyruvate kinase 1 0.0035 0.0249 0.7513
Brugia malayi TAR-binding protein 0.0258 0.3046 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0293 1
Schistosoma mansoni hypothetical protein 0.0038 0.029 0.0953
Echinococcus granulosus pyruvate kinase 0.0018 0.0035 0.0113
Loa Loa (eye worm) hypothetical protein 0.0062 0.0587 0.1926
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0379
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.0249 0.0816
Loa Loa (eye worm) TAR-binding protein 0.0258 0.3046 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0966 0.0966
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0413 0.1356
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0116 0.0379
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0293 0.0962
Schistosoma mansoni inositol monophosphatase 0.0037 0.0267 0.0878

Activities

Activity type Activity value Assay description Source Reference
Ke (functional) > 10000 nM Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FlexStation assay ChEMBL. 21478014
Ke (functional) > 10000 nM Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FlexStation assay ChEMBL. 21478014

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

1 literature reference was collected for this gene.

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