Detailed information for compound 36342

Basic information

Technical information
  • TDR Targets ID: 36342
  • Name: 2-[2-(2,6-dichloroanilino)-1,7-dimethyl-9-oxo -8H-imidazo[4,5-h]isoquinolin-6-yl]-N-ethylac etamide
  • MW: 458.34 | Formula: C22H21Cl2N5O2
  • H donors: 3 H acceptors: 4 LogP: 4.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Cc1c(C)nc(c2c1ccc1c2n(C)c(n1)Nc1c(Cl)cccc1Cl)O
  • InChi: 1S/C22H21Cl2N5O2/c1-4-25-17(30)10-13-11(2)26-21(31)18-12(13)8-9-16-20(18)29(3)22(27-16)28-19-14(23)6-5-7-15(19)24/h5-9H,4,10H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)
  • InChiKey: JFCYLQAVLQRDDW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(2,6-dichloroanilino)-1,7-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinolin-6-yl]-N-ethyl-acetamide
  • 2-[2-[(2,6-dichlorophenyl)amino]-1,7-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinolin-6-yl]-N-ethyl-ethanamide
  • 2-[2-(2,6-dichloroanilino)-9-keto-1,7-dimethyl-8H-imidazo[4,5-h]isoquinolin-6-yl]-N-ethyl-acetamide
  • 2-[2-[(2,6-dichlorophenyl)amino]-1,7-dimethyl-9-oxo-8H-pyrido[4,5-g]benzimidazol-6-yl]-N-ethylacetamide
  • 2-[2-[(2,6-dichlorophenyl)amino]-1,7-dimethyl-9-oxo-8H-pyrido[4,5-g]benzimidazol-6-yl]-N-ethyl-acetamide
  • 2-[2-[(2,6-dichlorophenyl)amino]-9-keto-1,7-dimethyl-8H-pyrido[4,5-g]benzimidazol-6-yl]-N-ethyl-acetamide
  • 2-[2-[(2,6-dichlorophenyl)amino]-1,7-dimethyl-9-oxo-8H-pyrido[4,5-g]benzimidazol-6-yl]-N-ethyl-ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens LCK proto-oncogene, Src family tyrosine kinase 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
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.053 0.0517
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.053 1
Onchocerca volvulus 0.0006 0.0013 0.5
Echinococcus granulosus growth factor receptor bound protein 2 0.0009 0.0381 0.0368
Giardia lamblia Rrm3p helicase 0.0092 1 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.053 0.0517
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.053 0.0517
Brugia malayi SRC-1 0.001 0.053 1
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0381 0.0381
Onchocerca volvulus 0.0006 0.0013 0.5
Echinococcus granulosus NCK adaptor protein 0.0009 0.0381 0.0368
Echinococcus multilocularis growth factor receptor bound protein 2 0.0009 0.0381 0.0368
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0381 0.7121
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0092 1 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.053 0.0517
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.053 0.0517
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.053 0.0517
Echinococcus granulosus c src tyrosine kinase 0.001 0.053 0.0517
Echinococcus multilocularis NCK adaptor protein 0.0009 0.0381 0.0368
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.053 0.0517
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.053 0.0517
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0092 1 0.5
Onchocerca volvulus 0.0006 0.0013 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0092 1 0.5
Schistosoma mansoni nck2/grb4 0.0009 0.0381 0.0381
Brugia malayi Sex muscle abnormal protein 5 0.0009 0.0381 0.7121
Echinococcus multilocularis c src tyrosine kinase 0.001 0.053 0.0517
Schistosoma mansoni tyrosine kinase 0.001 0.053 0.053
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0092 1 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.053 0.0517
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0381 0.7121
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.053 0.053
Schistosoma mansoni tyrosine kinase 0.001 0.053 0.053
Schistosoma mansoni adapter molecule crk 0.0009 0.0381 0.0381
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.053 0.0517
Onchocerca volvulus 0.0006 0.0013 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.053 0.0517
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.053 0.0517
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0009 0.0381 0.7121
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.053 0.0517
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0092 1 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.053 0.0517
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0092 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0092 1 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.053 0.0517
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.0381 0.7121
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.053 0.0517
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0092 1 1
Schistosoma mansoni tyrosine kinase 0.001 0.053 0.053
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.053 0.0517
Schistosoma mansoni tyrosine kinase 0.0006 0.0013 0.0013
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.053 0.0517
Onchocerca volvulus 0.0006 0.0013 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.053 0.0517
Schistosoma mansoni tyrosine kinase 0.001 0.053 0.053
Onchocerca volvulus 0.0006 0.0013 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0092 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0009 0.0381 0.0381
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.053 0.0517
Entamoeba histolytica hypothetical protein, conserved 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0381 0.7121
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0092 1 0.5
Schistosoma mansoni tyrosine kinase 0.0006 0.0013 0.0013
Schistosoma mansoni hypothetical protein 0.0092 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0381 0.0381
Loa Loa (eye worm) SRC-1 0.001 0.053 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.6 uM Inhibition of Calcium release in jurkat cells ChEMBL. 12672234
EC50 (functional) = 0.6 uM Inhibition of Calcium release in jurkat cells ChEMBL. 12672234
IC50 (binding) = 0.46 uM Inhibition of p56 Lck tyrosine kinase ChEMBL. 12672234
IC50 (binding) = 0.46 uM Inhibition of p56 Lck tyrosine kinase ChEMBL. 12672234

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12672234

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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