Detailed information for compound 351024

Basic information

Technical information
  • TDR Targets ID: 351024
  • Name: 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenox yanilino)pyrrolo[2,1-f]pyridazine-3-carbonitr ile
  • MW: 456.498 | Formula: C28H20N6O
  • H donors: 2 H acceptors: 3 LogP: 5.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cnn2c(c1Nc1ccc(cc1)Oc1ccccc1)c(C)c(c2)c1nc2c([nH]1)cccc2
  • InChi: 1S/C28H20N6O/c1-18-23(28-32-24-9-5-6-10-25(24)33-28)17-34-27(18)26(19(15-29)16-30-34)31-20-11-13-22(14-12-20)35-21-7-3-2-4-8-21/h2-14,16-17,31H,1H3,(H,32,33)
  • InChiKey: GHYMGHIHLHREIU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)-3-pyrrolo[2,1-f]pyridazinecarbonitrile
  • 6-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-phenoxyphenyl)amino]pyrrolo[2,1-f]pyridazine-3-carbonitrile
  • 6-(1H-benzimidazol-2-yl)-5-methyl-4-[[4-(phenoxy)phenyl]amino]pyrrolo[2,1-f]pyridazine-3-carbonitrile
  • 6-(1H-benzimidazol-2-yl)-5-methyl-4-[[4-(phenoxy)phenyl]amino]-3-pyrrolo[2,1-f]pyridazinecarbonitrile

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
Leishmania donovani mitogen-activated protein kinase kinase 5 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
Loa Loa (eye worm) STE/STE7/MEK1 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 brucei 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 mexicana protein kinase, putative,mitogen activated protein kinase, putative 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
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 2, putative 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
Cryptosporidium parvum protein kinase NPK2 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
Candida albicans member of the HOG1 MAPK cascade Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma mansoni protein kinase 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
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 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
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 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
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
Trypanosoma brucei gambiense protein kinase, putative,MAP kinase 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
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 1, 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 thioredoxin glutathione reductase 0.0946 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0328 0.2781 0.2781
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0328 0.2781 0.2781
Giardia lamblia NADH oxidase lateral transfer candidate 0.0328 0.2781 1
Trypanosoma cruzi trypanothione reductase, putative 0.0328 0.2781 0.2781
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0328 0.2781 0.2781
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0328 0.2781 0.2781
Loa Loa (eye worm) glutathione reductase 0.0946 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0328 0.2781 0.2781
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0328 0.2781 0.2781
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0328 0.2781 0.2781
Plasmodium falciparum thioredoxin reductase 0.0946 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0328 0.2781 0.2781
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0241 0.1765 0.1765
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0328 0.2781 0.2781
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0328 0.2781 0.2781
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0328 0.2781 0.2781
Plasmodium vivax thioredoxin reductase, putative 0.0946 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0328 0.2781 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0946 1 1
Plasmodium vivax glutathione reductase, putative 0.0946 1 1
Brugia malayi Thioredoxin reductase 0.0946 1 1
Plasmodium falciparum glutathione reductase 0.0946 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0328 0.2781 0.2781
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0328 0.2781 0.5
Trypanosoma brucei trypanothione reductase 0.0946 1 1
Trichomonas vaginalis glutathione reductase, putative 0.0328 0.2781 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0328 0.2781 0.2781
Toxoplasma gondii thioredoxin reductase 0.0946 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0328 0.2781 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0328 0.2781 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0328 0.2781 0.2781
Trypanosoma cruzi trypanothione reductase, putative 0.0946 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0328 0.2781 0.5
Leishmania major trypanothione reductase 0.0946 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0328 0.2781 0.2781
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0328 0.2781 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0946 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0328 0.2781 0.2781
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0328 0.2781 0.2781
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0328 0.2781 0.2781
Treponema pallidum NADH oxidase 0.0328 0.2781 0.5
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0328 0.2781 0.2781
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0241 0.1765 0.1765
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0328 0.2781 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0328 0.2781 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0946 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0328 0.2781 0.2781

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.168 uM Inhibitory activity against MEK ChEMBL. 16275076
IC50 (binding) = 0.168 uM Inhibitory activity against MEK ChEMBL. 16275076

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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