Detailed information for compound 38072

Basic information

Technical information
  • TDR Targets ID: 38072
  • Name: N-[2-(3-chlorophenyl)ethyl]imidazo[1,5-a]quin oxalin-4-amine
  • MW: 322.792 | Formula: C18H15ClN4
  • H donors: 1 H acceptors: 2 LogP: 5.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CCNc1nc2ccccc2n2c1cnc2
  • InChi: 1S/C18H15ClN4/c19-14-5-3-4-13(10-14)8-9-21-18-17-11-20-12-23(17)16-7-2-1-6-15(16)22-18/h1-7,10-12H,8-9H2,(H,21,22)
  • InChiKey: HMOUKEXHAQHNFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(3-chlorophenyl)ethyl]-4-imidazo[1,5-a]quinoxalinamine
  • 2-(3-chlorophenyl)ethyl-imidazo[1,5-a]quinoxalin-4-yl-amine
  • N-[2-(3-chlorophenyl)ethyl]imidazo[5,1-c]quinoxalin-4-amine
  • N-[2-(3-chlorophenyl)ethyl]-4-imidazo[5,1-c]quinoxalinamine
  • 2-(3-chlorophenyl)ethyl-imidazo[5,1-c]quinoxalin-4-yl-amine

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
Chlamydia trachomatis dihydrofolate reductase 0.2581 1 0.5
Echinococcus granulosus NCK adaptor protein 0.0009 0.0012 0.0012
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1883 0.7288 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.0017 0.0017
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2581 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0017 0.0017
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.0017 0.0017
Brugia malayi hypothetical protein 0.034 0.1299 0.1299
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0012 0.0012
Echinococcus granulosus c src tyrosine kinase 0.001 0.0017 0.0017
Echinococcus granulosus dihydrofolate reductase 0.2581 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0716 0.2756 0.2756
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1883 0.7288 0.5
Brugia malayi SRC-1 0.001 0.0017 0.0017
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0716 0.2756 0.1674
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.0017 0.0017
Echinococcus granulosus growth factor receptor bound protein 2 0.0009 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0017 0.0017
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1883 0.7288 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0017 0.0017
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0009 0.0012 0.0012
Echinococcus multilocularis NCK adaptor protein 0.0009 0.0012 0.0012
Schistosoma mansoni tyrosine kinase 0.001 0.0017 0.0017
Schistosoma mansoni tyrosine kinase 0.001 0.0017 0.0017
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1883 0.7288 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0017 0.0017
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.0017 0.0017
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0017 0.0017
Loa Loa (eye worm) dihydrofolate reductase 0.2581 1 1
Onchocerca volvulus 0.0716 0.2756 1
Loa Loa (eye worm) SRC-1 0.001 0.0017 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.034 0.1299 0.5
Schistosoma mansoni adapter molecule crk 0.0009 0.0012 0.0012
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0017 0.0017
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0012 0.0012
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0012 0.0012
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2581 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2581 1 1
Schistosoma mansoni nck2/grb4 0.0009 0.0012 0.0012
Brugia malayi thymidylate synthase 0.0716 0.2756 0.2756
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0017 0.0017
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1883 0.7288 0.5
Loa Loa (eye worm) thymidylate synthase 0.0716 0.2756 0.2756
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0017 0.0017
Brugia malayi Dihydrofolate reductase 0.2581 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1883 0.7288 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.0017 0.0017
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.0017 0.0017
Brugia malayi Sex muscle abnormal protein 5 0.0009 0.0012 0.0012
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0017 0.0017
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.0012 0.0012
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.0017 0.0017
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0012 0.0012
Echinococcus multilocularis growth factor receptor bound protein 2 0.0009 0.0012 0.0012
Echinococcus multilocularis dihydrofolate reductase 0.2581 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.0017 0.0017
Schistosoma mansoni tyrosine kinase 0.001 0.0017 0.0017
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0009 0.0012 0.0012
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.0017 0.0017
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0017 0.0017
Echinococcus multilocularis thymidylate synthase 0.0716 0.2756 0.2756
Schistosoma mansoni dihydrofolate reductase 0.2581 1 1
Echinococcus granulosus thymidylate synthase 0.0716 0.2756 0.2756
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.0017 0.0017
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0017 0.0017
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0017 0.0017
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.0017 0.0017
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.0017 0.0017

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4390 nM Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system ChEMBL. 11992777
IC50 (binding) = 4390 nM Inhibition of Lck (unknown origin) ChEMBL. 18271520
IC50 (binding) = 4390 nM Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system ChEMBL. 11992777
IC50 (binding) = 4390 nM Inhibition of Lck (unknown origin) ChEMBL. 18271520

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

2 literature references were collected for this gene.

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