Detailed information for compound 414256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.87 | Formula: C22H18ClFN6
  • H donors: 2 H acceptors: 3 LogP: 4.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(cc2)NCc1c(C)ncn1C
  • InChi: 1S/C22H18ClFN6/c1-13-21(30(2)12-28-13)11-26-15-4-6-20-17(7-15)22(14(9-25)10-27-20)29-16-3-5-19(24)18(23)8-16/h3-8,10,12,26H,11H2,1-2H3,(H,27,29)
  • InChiKey: XEYFSZGPBQGJNC-UHFFFAOYSA-N  


Substructure search Similarity search

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 kinase 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0071 0.0071
Loa Loa (eye worm) excitatory amino acid transporter 0.1862 1 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.1862 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0233 0.0233
Echinococcus multilocularis excitatory amino acid transporter 2 0.1862 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.1862 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.1862 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.007 0.0274 0.0274
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.015 0.015
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0825 0.4374 0.4374
Echinococcus multilocularis excitatory amino acid transporter 2 0.1862 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.015 0.015
Echinococcus multilocularis geminin 0.0173 0.0836 0.0836
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.015 0.015
Onchocerca volvulus Excitatory amino acid transporter homolog 0.1862 1 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0071 0.0071
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0071 0.0071
Schistosoma mansoni hypothetical protein 0.0032 0.0071 0.0071
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.015 0.015
Schistosoma mansoni hypothetical protein 0.007 0.0274 0.0274
Schistosoma mansoni hypothetical protein 0.0173 0.0836 0.0836
Schistosoma mansoni hypothetical protein 0.0032 0.0071 0.0071
Echinococcus granulosus GPCR family 2 0.0032 0.0071 0.0071
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Echinococcus granulosus neutral amino acid transporter 0.1862 1 1
Echinococcus granulosus neutral amino acid transporter A 0.1862 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0825 0.4374 0.4374
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.015 0.015
Echinococcus multilocularis GPCR, family 2 0.0032 0.0071 0.0071
Echinococcus granulosus Excitatory amino acid transporter 0.1862 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.1862 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0706 0.3727 0.3727
Chlamydia trachomatis glutamate symporter 0.1862 1 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.1862 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0233 0.0233
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0274 0.0274
Echinococcus granulosus geminin 0.0173 0.0836 0.0836
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0449 0.0449
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1862 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0449 0.0449
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.0102 0.0449 0.0449
Schistosoma mansoni hypothetical protein 0.0032 0.0071 0.0071
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1862 1 1
Echinococcus granulosus microtubule associated protein 2 0.0706 0.3727 0.3727
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.015 0.015
Treponema pallidum glutamate transporter 0.0825 0.4374 1
Echinococcus granulosus excitatory amino acid transporter 3 0.1862 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0233 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.1862 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0233 0.0233
Echinococcus granulosus neutral amino acid transporter A 0.1862 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.015 0.015
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.1862 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0825 0.4374 0.4374
Treponema pallidum glutamate/aspartate transporter 0.0825 0.4374 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0071 0.0071
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.1862 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0825 0.4374 0.4374
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0233 0.0233
Echinococcus multilocularis excitatory amino acid transporter 3 0.1862 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0233 1
Echinococcus granulosus Excitatory amino acid transporter 0.1862 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0071 0.0071
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0449 0.0449
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.015 0.015
Echinococcus multilocularis neutral amino acid transporter A 0.1862 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0706 0.3727 0.3727
Echinococcus multilocularis Excitatory amino acid transporter 0.1862 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.0071 0.0071
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0071 0.0071
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0233 0.0233
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0233 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.015 0.015
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0233 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0233 1
Echinococcus multilocularis Excitatory amino acid transporter 0.1862 1 1
Schistosoma mansoni hypothetical protein 0.0173 0.0836 0.0836

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM Inhibition of Tpl2 kinase by ELISA ChEMBL. 16973359
IC50 (binding) = 0.2 uM Inhibition of Tpl2 kinase by ELISA ChEMBL. 16973359

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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