Detailed information for compound 1721640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.472 | Formula: C25H22FN5O3
  • H donors: 3 H acceptors: 4 LogP: 3.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@H](C(=O)Nc1cccc(n1)c1ccc(cc1)Oc1ccc(cc1)F)Cc1nc[nH]c1
  • InChi: 1S/C25H22FN5O3/c1-16(32)29-23(13-19-14-27-15-28-19)25(33)31-24-4-2-3-22(30-24)17-5-9-20(10-6-17)34-21-11-7-18(26)8-12-21/h2-12,14-15,23H,13H2,1H3,(H,27,28)(H,29,32)(H,30,31,33)/t23-/m0/s1
  • InChiKey: MMSCVGJDFKLQRH-QHCPKHFHSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819

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 multilocularis Basic leucine zipper (bZIP) transcription factor 0.0172 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0157 0.0157
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.9747 1
Echinococcus granulosus jun protein 0.0172 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.9747 0.9743
Brugia malayi hypothetical protein 0.0135 0.7299 0.7299
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.2015 0.3387
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.5645 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0157 0.0161
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.9747 0.9743
Onchocerca volvulus 0.0135 0.7299 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1193 0.1193
Schistosoma mansoni jun-related protein 0.014 0.7644 0.9519
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1193 0.1193
Loa Loa (eye worm) phosphofructokinase 0.0113 0.5645 0.5791
Schistosoma mansoni alpha-glucosidase 0.0145 0.803 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0113 0.5645 0.5
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0113 0.5645 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.2015 0.251
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0113 0.5645 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.9747 0.9743
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.2015 1
Brugia malayi 6-phosphofructokinase 0.0113 0.5645 0.5645
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0.0733 0.105
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.5645 1
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.5645 0.7029
Echinococcus multilocularis jun protein 0.0172 1 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.5645 0.5791
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.5645 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.2015 0.251
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.2015 0.1888
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.5645 1
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.5645 0.7029
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0172 1 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.5645 1
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.5645 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1193 0.1224
Mycobacterium ulcerans 6-phosphofructokinase 0.0113 0.5645 1
Echinococcus granulosus 6 phosphofructokinase 0.0113 0.5645 0.5575
Echinococcus multilocularis 6 phosphofructokinase 0.0113 0.5645 0.5575
Schistosoma mansoni alpha glucosidase 0.0037 0.0157 0.0195
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.2015 0.1888
Brugia malayi phosphofructokinase 0.0113 0.5645 0.5645
Loa Loa (eye worm) hypothetical protein 0.0167 0.9655 0.9906
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.5645 0.5791
Schistosoma mansoni hypothetical protein 0.014 0.7644 0.9519
Echinococcus multilocularis sodium channel protein 0.0045 0.0733 0.0585
Leishmania major ATP-dependent phosphofructokinase 0.0113 0.5645 1
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.5645 1
Echinococcus granulosus sodium channel protein 0.0045 0.0733 0.0585
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.9747 0.9747
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.5645 1
Brugia malayi 6-phosphofructokinase 0.0113 0.5645 0.5645
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1193 0.1224
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.0733 0.0585
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.5645 1
Schistosoma mansoni alpha-glucosidase 0.0145 0.803 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.086 uM Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt ChEMBL. 24900533
Ki (binding) = 0.025 uM Blockade of Nav1.7 by electrophysiological patch clamp assay ChEMBL. 24900533

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.