Detailed information for compound 434623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.115 | Formula: C13H8F3IN2O
  • H donors: 2 H acceptors: 1 LogP: 3.84 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)C(=O)N
  • InChi: 1S/C13H8F3IN2O/c14-8-3-2-7(13(18)20)12(11(8)16)19-10-4-1-6(17)5-9(10)15/h1-5,19H,(H2,18,20)
  • InChiKey: YXJKFEHSDJWXFA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus granulosus dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma congolense mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania donovani mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei gambiense protein kinase, putative,MAP kinase kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma mansoni protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Cryptosporidium hominis protein kinase NPK2 (EC 2.7.1.-) Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania infantum mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania braziliensis mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Cryptosporidium parvum protein kinase NPK2 Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans member of the HOG1 MAPK cascade Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania mexicana protein kinase, putative,mitogen activated protein kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 1, putative Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus multilocularis dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Giardia lamblia Kinase, STE STE20 Get druggable targets OG5_127304 All targets in OG5_127304
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 2, putative Get druggable targets OG5_127304 All targets in OG5_127304

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 tubulin beta 1 chain 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Schistosoma mansoni tubulin subunit beta 0.0026 0.0064 0.199
Echinococcus multilocularis Tubulin beta 2C chain 0.0026 0.0064 0.199
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.2471 1 0.5
Toxoplasma gondii beta tubulin 0.0026 0.0064 1
Leishmania major beta tubulin 0.0026 0.0064 0.199
Echinococcus granulosus beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Echinococcus multilocularis Tubulin beta 2C chain 0.0026 0.0064 0.199
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0026 0.0064 0.199
Echinococcus multilocularis tubulin subunit beta 0.0026 0.0064 0.199
Echinococcus granulosus Tubulin beta 2C chain 0.0026 0.0064 0.199
Echinococcus granulosus Tubulin beta 2C chain 0.0026 0.0064 0.199
Trypanosoma brucei beta tubulin 0.0026 0.0064 0.199
Schistosoma mansoni tubulin subunit beta 0.0026 0.0064 0.199
Echinococcus multilocularis dual specificity mitogen activated protein 0.009 0.0323 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Trypanosoma brucei beta tubulin 0.0026 0.0064 0.199
Schistosoma mansoni tubulin subunit beta 0.0026 0.0064 0.199
Toxoplasma gondii beta-1 tubulin, putative 0.0026 0.0064 1
Echinococcus granulosus Tubulin beta 2C chain 0.0026 0.0064 0.199
Loa Loa (eye worm) BEN-1 protein 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Schistosoma mansoni tubulin subunit beta 0.0026 0.0064 0.199
Plasmodium falciparum tubulin beta chain 0.0026 0.0064 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0026 0.0064 0.199
Giardia lamblia Beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.009 0.0323 1
Loa Loa (eye worm) tubulin beta chain 0.0026 0.0064 0.199
Trichomonas vaginalis STE family protein kinase 0.009 0.0323 1
Echinococcus multilocularis beta tubulin 0.0026 0.0064 0.199
Entamoeba histolytica tubulin family protein 0.0026 0.0064 1
Brugia malayi beta-tubulin, identical 0.0026 0.0064 0.199
Loa Loa (eye worm) BEN-1 protein 0.0026 0.0064 0.199
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.009 0.0323 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0026 0.0064 0.199
Echinococcus multilocularis beta tubulin 0.0026 0.0064 0.199
Trypanosoma brucei beta tubulin 0.0026 0.0064 0.199
Schistosoma mansoni tubulin subunit beta 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Echinococcus granulosus tubulin beta 4A class IVa 0.0026 0.0064 0.199
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.009 0.0323 1
Schistosoma mansoni protein kinase 0.009 0.0323 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0026 0.0064 0.199
Giardia lamblia Kinase, STE STE20 0.009 0.0323 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0026 0.0064 0.199
Echinococcus multilocularis Tubulin beta 2C chain 0.0026 0.0064 0.199
Loa Loa (eye worm) beta-tubulin 0.0026 0.0064 0.199
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.009 0.0323 1
Giardia lamblia Beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Toxoplasma gondii beta-tubulin, putative 0.0026 0.0064 1
Leishmania major beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Trypanosoma brucei beta tubulin 0.0026 0.0064 0.199
Trypanosoma cruzi beta tubulin, putative 0.0026 0.0064 0.199
Brugia malayi Tubulin beta-1 chain 0.0026 0.0064 0.199
Loa Loa (eye worm) tubulin beta-2A chain 0.0026 0.0064 0.199
Trichomonas vaginalis tubulin beta chain, putative 0.0026 0.0064 0.199
Loa Loa (eye worm) tubulin beta-4 chain 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Trichomonas vaginalis tubulin, putative 0.0026 0.0064 0.199
Trichomonas vaginalis tubulin gamma chain, putative 0.0026 0.0064 0.199
Schistosoma mansoni tubulin subunit beta 0.0026 0.0064 0.199
Echinococcus multilocularis Tubulin beta 2C chain 0.0026 0.0064 0.199
Entamoeba histolytica tubulin family protein 0.0026 0.0064 1
Giardia lamblia Beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Echinococcus granulosus Tubulin beta 2C chain 0.0026 0.0064 0.199
Trichomonas vaginalis STE family protein kinase 0.009 0.0323 1
Echinococcus granulosus tubulin subunit beta 0.0026 0.0064 0.199
Echinococcus granulosus tubulin beta 1 chain 0.0026 0.0064 0.199
Echinococcus granulosus dual specificity mitogen activated protein 0.009 0.0323 1
Trichomonas vaginalis STE family protein kinase 0.009 0.0323 1
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.2471 1 0.5
Leishmania major beta tubulin 0.0026 0.0064 0.199
Plasmodium vivax tubulin beta chain, putative 0.0026 0.0064 1
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.009 0.0323 1
Echinococcus granulosus Tubulin beta 2C chain 0.0026 0.0064 0.199
Echinococcus granulosus beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199
Leishmania major beta tubulin 0.0026 0.0064 0.199

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0174 uM Inhibition of MEK assessed as inhibition of ERK phosphorylation by Raf-MEK-ERK cascade assay ChEMBL. 17880056
IC50 (functional) = 0.0174 uM Inhibition of MEK assessed as inhibition of ERK phosphorylation by Raf-MEK-ERK cascade assay ChEMBL. 17880056
IC50 (functional) = 0.03 uM Inhibition of MEK in mouse colon 26 carcinoma cells assessed as inhibition of ERK phosphorylation by ELISA ChEMBL. 17880056
IC50 (functional) = 0.03 uM Inhibition of MEK in mouse colon 26 carcinoma cells assessed as inhibition of ERK phosphorylation by ELISA ChEMBL. 17880056
permeability (ADMET) = 0 cm/s Permeability across Caco cell membrane ChEMBL. 17880056
Solubility < 1 ug ml-1 Aqueous solubility of the compound ChEMBL. 17880056

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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