Detailed information for compound 1064765

Basic information

Technical information
  • TDR Targets ID: 1064765
  • Name: [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethox y)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-dif luorophenyl)methanone
  • MW: 469.481 | Formula: C25H25F2N3O4
  • H donors: 1 H acceptors: 2 LogP: 2.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)C(=O)c1cc[n+](c(c1N)c1ccc(cc1C)OCCN1CCOCC1)[O-]
  • InChi: 1S/C25H25F2N3O4/c1-16-14-18(34-13-10-29-8-11-33-12-9-29)3-5-19(16)24-23(28)21(6-7-30(24)32)25(31)20-4-2-17(26)15-22(20)27/h2-7,14-15H,8-13,28H2,1H3
  • InChiKey: PRIXMKFORFZRFU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-amino-2-[2-methyl-4-(2-morpholinoethoxy)phenyl]-1-oxido-pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
  • [3-amino-2-[2-methyl-4-(2-morpholinoethoxy)phenyl]-1-oxido-4-pyridin-1-iumyl]-(2,4-difluorophenyl)methanone
  • [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxido-pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.352 0.352
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.05 0.05
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.2974 0.2974
Echinococcus multilocularis tar DNA binding protein 0.0061 0.352 0.352
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.2974 0.8449
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.352 1
Schistosoma mansoni ap endonuclease 0.0019 0.05 0.142
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.05 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.05 0.142
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.05 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.05 0.05
Schistosoma mansoni tar DNA-binding protein 0.0061 0.352 1
Loa Loa (eye worm) TAR-binding protein 0.0061 0.352 0.352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.2974 0.2974
Schistosoma mansoni tar DNA-binding protein 0.0061 0.352 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.1259 0.0798
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.2974 0.2974
Leishmania major hypothetical protein, conserved 0.0029 0.1259 0.0798
Echinococcus granulosus tar DNA binding protein 0.0061 0.352 0.352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.2974 0.2974
Brugia malayi RNA binding protein 0.0061 0.352 0.352
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.05 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0099 0.0099
Onchocerca volvulus 0.0012 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.2974 0.2974
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.05 0.5
Loa Loa (eye worm) RNA binding protein 0.0061 0.352 0.352
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.1259 0.0798
Schistosoma mansoni tar DNA-binding protein 0.0061 0.352 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.352 1
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.1259 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0099 0.0099
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.05 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 1 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.05 0.05
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.1259 0.0798
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.2974 0.2974
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.05 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.1259 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.2974 0.8449
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.05 0.05
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.0099 0.0282
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.2974 0.8449
Brugia malayi hypothetical protein 0.0029 0.1259 0.1259
Brugia malayi TAR-binding protein 0.0061 0.352 0.352
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.1259 1
Brugia malayi hypothetical protein 0.0019 0.0514 0.0514
Loa Loa (eye worm) hypothetical protein 0.0029 0.1259 0.1259
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.05 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.352 0.352
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.1259 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.05 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Inhibition of human p38alpha by FRET assay ChEMBL. 19678708
IC50 (functional) = 1269 nM Inhibition of LPS-induced TNFalpha release in human THP1 cells after 5 hrs by ELISA ChEMBL. 19678708
IC50 (functional) > 10000 nM Inhibition of LPS-induced TNFalpha production in human whole blood after 24 hrs by ELISA ChEMBL. 19678708

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19678708

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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