Detailed information for compound 418498

Basic information

Technical information
  • TDR Targets ID: 418498
  • Name: N-[4-[5-(4-fluorophenyl)-3-(2-hydroxyethyl)-2 -(4-morpholin-4-yl-4-oxobutyl)sulfanylimidazo l-4-yl]pyridin-2-yl]acetamide
  • MW: 527.611 | Formula: C26H30FN5O4S
  • H donors: 2 H acceptors: 5 LogP: 1.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCn1c(SCCCC(=O)N2CCOCC2)nc(c1c1ccnc(c1)NC(=O)C)c1ccc(cc1)F
  • InChi: 1S/C26H30FN5O4S/c1-18(34)29-22-17-20(8-9-28-22)25-24(19-4-6-21(27)7-5-19)30-26(32(25)10-13-33)37-16-2-3-23(35)31-11-14-36-15-12-31/h4-9,17,33H,2-3,10-16H2,1H3,(H,28,29,34)
  • InChiKey: SIDQPNTXMQLDDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[5-(4-fluorophenyl)-3-(2-hydroxyethyl)-2-(4-morpholino-4-oxo-butyl)sulfanyl-imidazol-4-yl]-2-pyridyl]acetamide
  • N-[4-[5-(4-fluorophenyl)-3-(2-hydroxyethyl)-2-[(4-morpholino-4-oxobutyl)thio]-4-imidazolyl]-2-pyridyl]acetamide
  • N-[4-[5-(4-fluorophenyl)-3-(2-hydroxyethyl)-2-(4-morpholin-4-yl-4-oxo-butyl)sulfanyl-imidazol-4-yl]pyridin-2-yl]ethanamide
  • N-[4-[5-(4-fluorophenyl)-3-(2-hydroxyethyl)-2-[(4-keto-4-morpholino-butyl)thio]imidazol-4-yl]-2-pyridyl]acetamide

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
Leishmania mexicana 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 multilocularis mitogen activated protein kinase 11 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
Echinococcus granulosus mitogen activated protein kinase 11 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
Echinococcus granulosus 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 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 14 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 major 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
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 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
Trypanosoma congolense 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
Echinococcus multilocularis mitogen activated protein kinase 14 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
Schistosoma japonicum ko:K04441 p38 MAP kinase, 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 P38 map kinase family protein 2 0.0152 0.9735 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0127 0.7886 0.7886
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.9735 1
Schistosoma mansoni cytochrome b 0.0061 0.313 0.313
Trypanosoma cruzi UDP-galactopyranose mutase 0.002 0.015 0.0154
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.9735 0.9735
Brugia malayi SWIRM domain containing protein 0.002 0.015 0.0154
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.9735 0.9735
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.9735 0.9735
Brugia malayi cytochrome b 0.0061 0.313 0.3215
Echinococcus multilocularis 0.002 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.002 0.015 0.0154
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.015 0.0177
Mycobacterium ulcerans oxidoreductase 0.002 0.015 0.015
Echinococcus granulosus protoporphyrinogen oxidase 0.0135 0.8508 0.8739
Loa Loa (eye worm) hypothetical protein 0.002 0.015 0.0154
Echinococcus granulosus lysine specific histone demethylase 1A 0.002 0.015 0.0154
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.9735 0.9735
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0156 1 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.002 0.015 0.048
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.7886 0.8101
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0156 1 1
Brugia malayi hypothetical protein 0.002 0.015 0.0154
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.002 0.015 0.015
Echinococcus granulosus lysine specific histone demethylase 1A 0.002 0.015 0.0154
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.9735 1
Echinococcus granulosus cytochrome B 0.0061 0.313 0.3215
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.002 0.015 0.048
Loa Loa (eye worm) hypothetical protein 0.002 0.015 0.0154
Plasmodium vivax hypothetical protein, conserved 0.002 0.015 0.048
Schistosoma mansoni thyroid hormone receptor 0.0137 0.8627 0.8627
Toxoplasma gondii histone lysine-specific demethylase 0.002 0.015 0.048
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0156 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.002 0.015 0.0154
Leishmania major UDP-galactopyranose mutase 0.002 0.015 0.0154
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.002 0.015 0.015
Onchocerca volvulus 0.002 0.015 0.5
Plasmodium vivax hypothetical protein, conserved 0.002 0.015 0.048
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Toxoplasma gondii cytochrome b 0.0061 0.313 1
Loa Loa (eye worm) cytochrome b 0.0061 0.313 0.3215
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.7886 0.7886
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.002 0.015 0.015
Plasmodium falciparum cytochrome b 0.0061 0.313 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0137 0.8627 0.8627
Mycobacterium ulcerans monoamine oxidase 0.002 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.002 0.015 0.0154
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.9735 1
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0061 0.313 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.9735 1
Schistosoma mansoni amine oxidase 0.002 0.015 0.015
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.002 0.015 0.048
Schistosoma mansoni Lysine-specific histone demethylase 1 0.002 0.015 0.015
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0156 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.015 0.0154
Schistosoma mansoni thyroid hormone receptor 0.0137 0.8627 0.8627
Loa Loa (eye worm) hypothetical protein 0.002 0.015 0.0154
Mycobacterium ulcerans dehydrogenase 0.002 0.015 0.015
Schistosoma mansoni amine oxidase 0.002 0.015 0.015
Brugia malayi amine oxidase, flavin-containing family protein 0.002 0.015 0.0154
Schistosoma mansoni cytochrome b 0.0061 0.313 0.313
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0135 0.8508 1
Mycobacterium tuberculosis Possible oxidoreductase 0.002 0.015 0.0177
Plasmodium vivax protoporphyrinogen oxidase, putative 0.002 0.015 0.048
Plasmodium vivax cytochrome b 0.0061 0.313 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.9735 1
Toxoplasma gondii apocytochrome b, putative 0.0061 0.313 1
Plasmodium falciparum protoporphyrinogen oxidase 0.002 0.015 0.048
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.9735 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.002 0.015 0.048
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.9735 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.001 uM Inhibition of mitogen-activated protein kinase p38 alpha ChEMBL. 15566301
IC50 (binding) = 2.001 uM Inhibition of mitogen-activated protein kinase p38 alpha ChEMBL. 15566301

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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