Detailed information for compound 943058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.52 | Formula: C21H25N5O3S
  • H donors: 3 H acceptors: 5 LogP: 2.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CC[C@H](CC1)Nc1nc(Nc2ncn(c2)C)cc(c1)S(=O)(=O)c1ccccc1
  • InChi: 1S/C21H25N5O3S/c1-26-13-21(22-14-26)25-20-12-18(30(28,29)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(27)10-8-15/h2-6,11-16,27H,7-10H2,1H3,(H2,23,24,25)/t15-,16-
  • InChiKey: KUYRNJZDMACMLE-WKILWMFISA-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 multilocularis tyrosine protein kinase Btk29A 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
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
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0005 0.0021 0.016
Schistosoma mansoni tyrosine kinase 0.0004 0.0002 0.0002
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0074 0.0072
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0167 0.3963 0.3962
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0074 0.0072
Schistosoma mansoni tyrosine kinase 0.0007 0.0074 0.0085
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.0053 0.0061
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0074 0.0085
Schistosoma mansoni tyrosine kinase 0.0164 0.3892 0.4479
Echinococcus multilocularis NCK adaptor protein 0.0006 0.0053 0.0051
Brugia malayi SRC-1 0.0007 0.0074 0.059
Loa Loa (eye worm) hypothetical protein 0.0005 0.0021 0.016
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.0053 0.0061
Entamoeba histolytica kinesin, putative 0.0054 0.1219 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0074 0.0072
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0074 0.0072
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0074 0.0072
Loa Loa (eye worm) kinesin-like protein KLP2 0.0054 0.1219 1
Echinococcus granulosus NCK adaptor protein 0.0006 0.0053 0.0051
Schistosoma mansoni hypothetical protein 0.0362 0.8689 1
Schistosoma mansoni vav2 0.0005 0.0021 0.0024
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0167 0.3963 0.3962
Schistosoma mansoni tyrosine kinase 0.0007 0.0074 0.0085
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0006 0.0053 0.042
Onchocerca volvulus 0.0004 0.0002 0.5
Brugia malayi Variant SH3 domain containing protein 0.0006 0.0053 0.042
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0074 0.0072
Schistosoma mansoni adapter molecule crk 0.0006 0.0053 0.0061
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0074 0.0072
Schistosoma mansoni kinesin eg-5 0.0054 0.1219 0.1403
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0006 0.0053 0.0061
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0074 0.0072
Plasmodium falciparum kinesin-5 0.0054 0.1219 0.5
Loa Loa (eye worm) SRC-1 0.0007 0.0074 0.059
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0074 0.0072
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0074 0.0072
Echinococcus granulosus growth factor receptor bound protein 2 0.0006 0.0053 0.0051
Brugia malayi Variant SH3 domain containing protein 0.0005 0.0021 0.016
Brugia malayi Tyrosine-protein kinase abl-1 0.0007 0.0074 0.059
Echinococcus multilocularis kinesin family 1 0.0416 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0074 0.0072
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0006 0.0053 0.042
Onchocerca volvulus 0.0004 0.0002 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0007 0.0074 0.0072
Brugia malayi Sex muscle abnormal protein 5 0.0006 0.0053 0.042
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0074 0.0072
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0074 0.0072
Onchocerca volvulus 0.0004 0.0002 0.5
Onchocerca volvulus 0.0004 0.0002 0.5
Plasmodium vivax kinesin-5 0.0054 0.1219 0.5
Brugia malayi Variant SH3 domain containing protein 0.0006 0.0053 0.042
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0074 0.0072
Echinococcus multilocularis growth factor receptor bound protein 2 0.0006 0.0053 0.0051
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0074 0.0072
Onchocerca volvulus 0.0004 0.0002 0.5
Brugia malayi Kinesin motor domain containing protein 0.0054 0.1219 1
Echinococcus multilocularis arf GAP with SH3 domain, ANK repeat and PH 0.0005 0.0019 0.0018
Schistosoma mansoni development and differentiation-enhancing factor ddef 0.0005 0.0019 0.0022
Echinococcus granulosus arf GAP with SH3 domain ANK repeat and PH 0.0005 0.0019 0.0018
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0074 0.0072
Giardia lamblia Kinesin-5 0.0054 0.1219 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0054 0.1219 0.5
Entamoeba histolytica hypothetical protein 0.0005 0.0019 0.0145
Schistosoma mansoni tyrosine kinase 0.0007 0.0074 0.0085
Schistosoma mansoni tyrosine kinase 0.0007 0.0074 0.0085
Onchocerca volvulus 0.0004 0.0002 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0074 0.0072
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0074 0.0072
Schistosoma mansoni nck2/grb4 0.0006 0.0053 0.0061
Loa Loa (eye worm) hypothetical protein 0.0006 0.0053 0.042
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0074 0.0072

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14 nM Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis ChEMBL. 25455497

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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