Detailed information for compound 1637716

Basic information

Technical information
  • TDR Targets ID: 1637716
  • Name: 5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-phen ylsulfanylpyridazino[6,1-f]pyrimidin-6-one
  • MW: 417.379 | Formula: C20H11F4N3OS
  • H donors: 0 H acceptors: 1 LogP: 5.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1c1c(=O)ncn2c1ccc(n2)Sc1ccccc1)C(F)(F)F
  • InChi: 1S/C20H11F4N3OS/c21-14-8-4-7-13(20(22,23)24)17(14)18-15-9-10-16(26-27(15)11-25-19(18)28)29-12-5-2-1-3-6-12/h1-11H
  • InChiKey: XMBLHMXQDVBZKM-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-phenylsulfanyl-pyridazino[6,1-f]pyrimidin-6-one
  • 5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-(phenylthio)-6-pyridazino[6,1-f]pyrimidinone
  • 5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-(phenylthio)pyridazino[6,1-f]pyrimidin-6-one

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
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative 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
Leishmania infantum mitogen-activated protein kinase 3, putative,map 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
Trypanosoma congolense mitogen-activated protein 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
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative 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
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 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 11 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 11 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
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 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
Leishmania mexicana 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

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
Loa Loa (eye worm) hypothetical protein 0.0104 0.3682 0.2147
Echinococcus multilocularis plexin a4 0.0211 1 1
Schistosoma mansoni hypothetical protein 0.0104 0.3682 0.2822
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.6525 0.5681
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.6525 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.8075 0.7608
Entamoeba histolytica tyrosin kinase, putative 0.0041 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.6525 0.5681
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.6525 0.5681
Onchocerca volvulus 0.0178 0.8075 1
Schistosoma mansoni plexin 0.0178 0.8075 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.6525 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.6525 0.5681
Schistosoma mansoni plexin 0.0104 0.3682 0.2822
Loa Loa (eye worm) plexin A 0.0211 1 1
Brugia malayi Plexin repeat family protein 0.0178 0.8075 0.7608
Entamoeba histolytica protein kinase domain containing protein 0.0041 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.6525 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.6525 0.5681
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.6525 0.5681
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.6525 0.5681
Brugia malayi P38 map kinase family protein 2 0.0152 0.6525 0.5681
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.6525 0.5
Echinococcus granulosus plexin a4 0.0211 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA ChEMBL. 24900264
IC50 (binding) = 1.7 uM Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay ChEMBL. 24900264
IC50 (binding) = 3.1 uM Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA ChEMBL. 24900264

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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