Detailed information for compound 1723754

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.428 | Formula: C20H22N6O2
  • H donors: 1 H acceptors: 4 LogP: 2.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1cccc(c1)OC
  • InChi: 1S/C20H22N6O2/c1-3-16(27)25-9-5-7-14(11-25)26-20-17(19(21)22-12-23-20)18(24-26)13-6-4-8-15(10-13)28-2/h3-4,6,8,10,12,14H,1,5,7,9,11H2,2H3,(H2,21,22,23)/t14-/m1/s1
  • InChiKey: QNXOPKBSBYKCNE-CQSZACIVSA-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 IL2-inducible T-cell kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129320 All targets in OG5_129320
Echinococcus granulosus tyrosine protein kinase Btk29A Get druggable targets OG5_129320 All targets in OG5_129320
Echinococcus multilocularis tyrosine protein kinase Btk29A Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma japonicum Tyrosine-protein kinase BTK, putative Get druggable targets OG5_129320 All targets in OG5_129320
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
Schistosoma mansoni ferritin light chain 0.0009 0.0244 0.0249
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.3557 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0009 0.0244 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0133 0.0053
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0133 0.0053
Loa Loa (eye worm) hypothetical protein 0.0026 0.1318 0.3707
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0006 0.008 0.0226
Echinococcus multilocularis tar DNA binding protein 0.0062 0.3557 0.3504
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0133 0.0053
Schistosoma mansoni ferritin 0.0009 0.0244 0.0249
Loa Loa (eye worm) hypothetical protein 0.0012 0.0472 0.1326
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0133 0.0053
Brugia malayi TAR-binding protein 0.0062 0.3557 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0502 0.0425
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.1348 0.3791
Brugia malayi Variant SH3 domain containing protein 0.0006 0.008 0.0226
Schistosoma mansoni lamin 0.0027 0.1348 0.1373
Loa Loa (eye worm) intermediate filament protein 0.0027 0.1348 0.3791
Schistosoma mansoni lamin 0.0027 0.1348 0.1373
Onchocerca volvulus 0.0027 0.1348 0.5
Schistosoma mansoni tyrosine kinase 0.0164 0.9818 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0502 0.0425
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0133 0.0053
Brugia malayi intermediate filament protein 0.0027 0.1348 0.3791
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3557 0.3622
Echinococcus multilocularis lamin 0.0027 0.1348 0.1278
Echinococcus multilocularis expressed protein 0.0009 0.0244 0.0165
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3557 0.3622
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0009 0.0244 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0133 0.0053
Brugia malayi Variant SH3 domain containing protein 0.0006 0.008 0.0226
Schistosoma mansoni tyrosine kinase 0.0007 0.0133 0.0135
Mycobacterium ulcerans bacterioferritin BfrA 0.0009 0.0244 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0007 0.0133 0.0373
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0133 0.0053
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0009 0.0244 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0588 0.1655
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0133 0.0053
Schistosoma mansoni ferritin 0.0009 0.0244 0.0249
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0133 0.0053
Schistosoma mansoni tyrosine kinase 0.0007 0.0133 0.0135
Loa Loa (eye worm) hypothetical protein 0.0006 0.008 0.0226
Loa Loa (eye worm) hypothetical protein 0.0013 0.0502 0.141
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0133 0.0053
Echinococcus granulosus lamin 0.0027 0.1348 0.1278
Schistosoma mansoni tyrosine kinase 0.0007 0.0133 0.0135
Schistosoma mansoni adapter molecule crk 0.0006 0.008 0.0082
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0133 0.0053
Brugia malayi SRC-1 0.0007 0.0133 0.0373
Brugia malayi Sex muscle abnormal protein 5 0.0006 0.008 0.0226
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.008 0.0082
Schistosoma mansoni apoferritin-2 0.0009 0.0244 0.0249
Loa Loa (eye worm) SRC-1 0.0007 0.0133 0.0373
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0133 0.0053
Echinococcus multilocularis tyrosine protein kinase Abl 0.0007 0.0133 0.0053
Treponema pallidum bacterioferrin (TpF1) 0.0009 0.0244 0.5
Schistosoma mansoni intermediate filament proteins 0.0027 0.1348 0.1373
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3557 0.3622
Echinococcus granulosus intermediate filament protein 0.0027 0.1348 0.1278
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0133 0.0053
Loa Loa (eye worm) TAR-binding protein 0.0062 0.3557 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0133 0.0053
Schistosoma mansoni ferritin 0.0009 0.0244 0.0249
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0133 0.0053
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3557 0.3622
Loa Loa (eye worm) hypothetical protein 0.0027 0.1348 0.3791
Echinococcus multilocularis ferritin 0.0009 0.0244 0.0165
Mycobacterium ulcerans bacterioferritin BfrB 0.0009 0.0244 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0006 0.008 0.0082
Echinococcus granulosus tar DNA binding protein 0.0062 0.3557 0.3504
Loa Loa (eye worm) hypothetical protein 0.0012 0.0472 0.1326
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.3557 1
Echinococcus granulosus expressed protein 0.0009 0.0244 0.0165
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0133 0.0053
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0133 0.0053
Brugia malayi RNA binding protein 0.0062 0.3557 1
Onchocerca volvulus 0.0027 0.1348 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 0.3557 1
Schistosoma mansoni ferritin 0.0009 0.0244 0.0249
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0009 0.0244 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.1348 0.3791
Trichomonas vaginalis ferritin, putative 0.0009 0.0244 0.5
Echinococcus granulosus lamin dm0 0.0027 0.1348 0.1278
Schistosoma mansoni nck2/grb4 0.0006 0.008 0.0082
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0133 0.0053
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.008 0.0082
Echinococcus granulosus ferritin 0.0009 0.0244 0.0165
Schistosoma mansoni tyrosine kinase 0.0007 0.0133 0.0135
Echinococcus multilocularis musashi 0.0027 0.1348 0.1278
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3557 0.3622
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0588 0.1655
Schistosoma mansoni ferritin light chain 0.0009 0.0244 0.0249
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0133 0.0135
Schistosoma mansoni apoferritin-2 0.0009 0.0244 0.0249
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0133 0.0053
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0006 0.008 0.0226
Echinococcus multilocularis lamin dm0 0.0027 0.1348 0.1278

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.495 uM Covalent inhibition of ITK in presence of 1 mM ATP ChEMBL. 23098091

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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