Detailed information for compound 847928

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.5 | Formula: C23H21FN4O5S
  • H donors: 3 H acceptors: 5 LogP: 2.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OCC(=O)N)C1CC(=O)Nc2c1c(O)nc(n2)SCc1ccc(cc1)F
  • InChi: 1S/C23H21FN4O5S/c1-32-17-8-13(4-7-16(17)33-10-18(25)29)15-9-19(30)26-21-20(15)22(31)28-23(27-21)34-11-12-2-5-14(24)6-3-12/h2-8,15H,9-11H2,1H3,(H2,25,29)(H2,26,27,28,30,31)
  • InChiKey: XZRSBVYKVRUKNJ-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 acyl-CoA synthetase, putative 0.0025 0.0051 0.0004
Loa Loa (eye worm) hexokinase 0.129 1 1
Echinococcus granulosus pyruvate kinase 0.0036 0.0132 0.0123
Onchocerca volvulus 0.0025 0.0051 0.0041
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.087 0.6694 0.6691
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0132 0.0132
Echinococcus multilocularis survival motor neuron protein 1 0.0254 0.1846 0.1839
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0051 0.3831
Trypanosoma brucei hexokinase 0.129 1 1
Schistosoma mansoni survival motor neuron protein 0.0052 0.0258 0.0249
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0051 0.3831
Echinococcus granulosus Niemann Pick C1 protein 0.0106 0.0681 0.0673
Brugia malayi hypothetical protein 0.0254 0.1846 0.1839
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0154 0.0145
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0113 0.0737 0.0728
Trypanosoma brucei hexokinase, putative 0.129 1 1
Schistosoma mansoni hypothetical protein 0.0039 0.0154 0.0145
Loa Loa (eye worm) hypothetical protein 0.0032 0.0101 0.0101
Entamoeba histolytica hexokinase 2 0.129 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.1846 0.1846
Schistosoma mansoni patched 1 0.0045 0.0207 0.0198
Schistosoma mansoni hypothetical protein 0.0044 0.0194 0.0185
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0051 0.3831
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0132 0.0123
Onchocerca volvulus 0.129 1 1
Treponema pallidum hexokinase (hxk) 0.129 1 0.5
Brugia malayi Hexokinase family protein 0.129 1 1
Plasmodium vivax pyruvate kinase, putative 0.0036 0.0132 0.0132
Schistosoma mansoni pyruvate kinase 0.0036 0.0132 0.0123
Onchocerca volvulus 0.0052 0.0258 0.0249
Echinococcus multilocularis tumor protein p63 0.0362 0.2702 0.2695
Schistosoma mansoni hypothetical protein 0.0044 0.0194 0.0185
Echinococcus granulosus survival motor neuron protein 1 0.0254 0.1846 0.1839
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0132 0.0132
Entamoeba histolytica hexokinase 1 0.129 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0287 0.0287
Echinococcus multilocularis pyruvate kinase 0.0036 0.0132 0.0123
Entamoeba histolytica hypothetical protein 0.0039 0.0154 0.0108
Loa Loa (eye worm) hypothetical protein 0.0025 0.0051 0.0051
Schistosoma mansoni metabotropic glutamate receptor 0.0061 0.0327 0.0318
Brugia malayi Pyruvate kinase, M2 isozyme 0.0036 0.0132 0.0123
Loa Loa (eye worm) hypothetical protein 0.0025 0.0051 0.0051
Brugia malayi CHE-14 protein 0.0045 0.0207 0.0198
Giardia lamblia Pyruvate kinase 0.0036 0.0132 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0051 0.0004
Onchocerca volvulus 0.0053 0.0268 0.0259
Loa Loa (eye worm) hypothetical protein 0.002 0.0009 0.0009
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0051 0.3831
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0051 0.0041
Echinococcus granulosus expressed conserved protein 0.0099 0.0631 0.0622
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0207 0.0198
Loa Loa (eye worm) hypothetical protein 0.041 0.3077 0.3077
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0106 0.0681 0.0638
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0258 0.0249
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0207 0.0198
Brugia malayi Metabotropic glutamate receptor precursor. 0.0124 0.0829 0.082
Schistosoma mansoni hexokinase 0.129 1 1
Plasmodium falciparum hexokinase 0.129 1 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0025 0.0047 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0207 1
Leishmania major hexokinase, putative 0.129 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0132 0.0123
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0154 0.0145
Echinococcus multilocularis Niemann Pick C1 protein 0.0151 0.1038 0.103
Loa Loa (eye worm) hypothetical protein 0.041 0.3077 0.3077
Loa Loa (eye worm) hypothetical protein 0.0153 0.1055 0.1055
Leishmania major pyruvate kinase 0.0036 0.0132 0.0082
Loa Loa (eye worm) hexokinase 0.0399 0.2991 0.2991
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0051 0.0004
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0051 0.3831
Brugia malayi Hexokinase family protein 0.0399 0.2991 0.2984
Schistosoma mansoni hypothetical protein 0.0044 0.0194 0.0185
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0051 0.3831
Schistosoma mansoni metabotropic glutamate receptor 0.0104 0.067 0.0661
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0132 0.0132
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0104 0.067 0.0661
Plasmodium vivax hexokinase, putative 0.129 1 1
Echinococcus granulosus tumor protein p63 0.0362 0.2702 0.2695
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0207 0.0207
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0051 0.0041
Echinococcus multilocularis pyruvate kinase 0.0036 0.0132 0.0123
Echinococcus multilocularis hexokinase 0.129 1 1
Trypanosoma cruzi hexokinase, putative 0.129 1 1
Entamoeba histolytica hypothetical protein 0.0039 0.0154 0.0108
Leishmania major pyruvate kinase 0.0036 0.0132 0.0082
Brugia malayi metabotropic glutamate receptor type 2 0.0061 0.0327 0.0318
Onchocerca volvulus 0.129 1 1
Loa Loa (eye worm) hexokinase 0.129 1 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0106 0.0681 0.0673
Echinococcus granulosus hexokinase type 2 0.129 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0268 0.0268
Brugia malayi hexokinase type II 0.041 0.3077 0.3071
Echinococcus granulosus hexokinase 0.129 1 1
Leishmania major hexokinase, putative 0.129 1 1
Loa Loa (eye worm) glutamate receptor 0.0049 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.0025 0.0047 0.0047
Echinococcus multilocularis hexokinase 0.129 1 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0051 0.3831
Echinococcus granulosus pyruvate kinase 0.0036 0.0132 0.0123
Loa Loa (eye worm) hypothetical protein 0.088 0.6773 0.6773
Schistosoma mansoni hypothetical protein 0.0044 0.0194 0.0185
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0051 0.3831
Schistosoma mansoni hypothetical protein 0.0052 0.0258 0.0249
Brugia malayi Pyruvate kinase, muscle isozyme 0.0036 0.0132 0.0123
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0032 0.0101 0.0101
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0032 0.0101 0.0101
Echinococcus granulosus metabotropic glutamate receptor 5 0.0153 0.1055 0.1046
Toxoplasma gondii hexokinase 0.129 1 1
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0268 0.0259
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0154 0.0145
Loa Loa (eye worm) hypothetical protein 0.0036 0.0132 0.0132
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0036 0.0132 1
Brugia malayi Hexokinase family protein 0.0809 0.6218 0.6214
Mycobacterium ulcerans pyruvate kinase 0.0036 0.0132 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0036 0.0132 1
Plasmodium falciparum pyruvate kinase 0.0036 0.0132 0.0132
Echinococcus multilocularis expressed conserved protein 0.0099 0.0631 0.0622
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0207 0.0198
Echinococcus multilocularis protein dispatched 1 0.0052 0.0257 0.0248
Onchocerca volvulus 0.0809 0.6218 0.6214
Echinococcus granulosus hexokinase 0.129 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0207 0.0207
Onchocerca volvulus 0.129 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0153 0.1055 0.1046
Echinococcus multilocularis hexokinase 0.129 1 1
Onchocerca volvulus Hexokinase homolog 0.0809 0.6218 0.6214
Brugia malayi Receptor family ligand binding region containing protein 0.0032 0.0101 0.0092
Schistosoma mansoni pyruvate kinase 0.0036 0.0132 0.0123
Loa Loa (eye worm) hexokinase 0.0809 0.6218 0.6218
Chlamydia trachomatis pyruvate kinase 0.0036 0.0132 1
Entamoeba histolytica hypothetical protein 0.0039 0.0154 0.0108
Echinococcus multilocularis hexokinase type 2 0.129 1 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0051 0.0041
Loa Loa (eye worm) hexokinase type II 0.129 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0681 0.0681
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0132 0.0123
Trypanosoma brucei hexokinase 0.129 1 1
Echinococcus multilocularis pyruvate kinase 0.0028 0.0073 0.0064
Echinococcus granulosus metabotropic glutamate receptor 2 0.0104 0.067 0.0661
Loa Loa (eye worm) glutamate receptor 0.0124 0.0829 0.0829
Brugia malayi hypothetical protein 0.0039 0.0154 0.0145
Trypanosoma cruzi hexokinase, putative 0.129 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0141 0.0963 0.0954
Echinococcus granulosus Niemann Pick C1 protein 0.0151 0.1038 0.103
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0051 0.3831
Echinococcus multilocularis Niemann Pick C1 protein 0.0106 0.0681 0.0673
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0051 0.3831
Entamoeba histolytica hypothetical protein 0.0039 0.0154 0.0108
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0107 0.0694 0.0686
Echinococcus granulosus hexokinase 0.129 1 1
Echinococcus multilocularis protein patched 0.0045 0.0207 0.0198
Loa Loa (eye worm) hypothetical protein 0.0025 0.0051 0.0051

Activities

No activities found for this compound.

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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