Detailed information for compound 1844875

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.406 | Formula: C19H15N3O2S
  • H donors: 1 H acceptors: 3 LogP: 3.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)sc(n2)NC(=O)[C@H]1C[C@@H]1c1ccc(cc1)C#N
  • InChi: 1S/C19H15N3O2S/c1-24-13-6-7-16-17(8-13)25-19(21-16)22-18(23)15-9-14(15)12-4-2-11(10-20)3-5-12/h2-8,14-15H,9H2,1H3,(H,21,22,23)/t14-,15+/m1/s1
  • InChiKey: OKONADCTNJAPIP-CABCVRRESA-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 Tyrosine-protein kinase BTK, putative Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma japonicum ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative 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 mansoni tyrosine kinase 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 histone-lysine n-methyltransferase setb1 0.0019 0.0441 0.045
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0567 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0316 0.0322
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0835 0.0835
Schistosoma mansoni ap endonuclease 0.0021 0.0567 0.0578
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.2136 1
Leishmania major hypothetical protein, conserved 0.0027 0.096 1
Brugia malayi Bromodomain containing protein 0.0043 0.1963 0.2856
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0107 0.6122 0.6241
Loa Loa (eye worm) hypothetical protein 0.0055 0.2793 0.4218
Schistosoma mansoni hypothetical protein 0.0044 0.2031 0.2071
Echinococcus multilocularis expressed conserved protein 0.0099 0.5604 0.5604
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.096 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.2136 0.304
Brugia malayi CHE-14 protein 0.0045 0.2136 0.3161
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0019 0.0441 0.0441
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0567 0.0225
Echinococcus multilocularis zinc finger protein 0.0022 0.0622 0.0622
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1794 0.1794
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0567 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0441 0.045
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0567 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0105 0.6016 1
Echinococcus granulosus Niemann Pick C1 protein 0.015 0.8933 0.8933
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0567 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.096 0.093
Loa Loa (eye worm) hypothetical protein 0.0045 0.2138 0.3044
Schistosoma mansoni zinc finger protein 0.0017 0.0316 0.0322
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.3497 0.3497
Brugia malayi Bromodomain containing protein 0.0083 0.4593 0.7491
Loa Loa (eye worm) hypothetical protein 0.0078 0.4286 0.6897
Schistosoma mansoni tyrosine kinase 0.0164 0.9809 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0567 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0835 0.0851
Schistosoma mansoni hypothetical protein 0.0023 0.0698 0.0711
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.096 1
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0485 0.0079
Echinococcus multilocularis Niemann Pick C1 protein 0.0105 0.6016 0.6016
Schistosoma mansoni zinc finger protein 0.0022 0.0622 0.0634
Echinococcus multilocularis protein patched 0.0045 0.2136 0.2136
Schistosoma mansoni patched 1 0.0045 0.2136 0.2178
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.2136 0.2136
Echinococcus granulosus expressed conserved protein 0.0099 0.5604 0.5604
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.2136 0.304
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0105 0.6016 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.0441 0.0441
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.3497 0.3497
Schistosoma mansoni hypothetical protein 0.0044 0.2031 0.2071
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0441 0.045
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.096 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0567 0.0567
Schistosoma mansoni bromodomain containing protein 0.007 0.3753 0.3826
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0567 0.3902
Schistosoma mansoni hypothetical protein 0.0044 0.2031 0.2071
Brugia malayi PHD-finger family protein 0.0028 0.1004 0.1166
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.0047 0.2275 0.3289
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0167 1 1
Echinococcus granulosus zinc finger protein 0.0022 0.0622 0.0622
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1794 0.1794
Echinococcus multilocularis protein dispatched 1 0.0052 0.2548 0.2548
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0698 0.046
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0441 0.045
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.096 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.096 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1968 0.2739
Schistosoma mansoni hypothetical protein 0.0044 0.2031 0.2071
Echinococcus granulosus Niemann Pick C1 protein 0.0105 0.6016 0.6016
Echinococcus multilocularis Niemann Pick C1 protein 0.015 0.8933 0.8933
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.096 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0567 0.3902
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.096 1
Schistosoma mansoni ap endonuclease 0.0021 0.0567 0.0578
Echinococcus granulosus histone lysine methyltransferase setb 0.0019 0.0441 0.0441
Brugia malayi hypothetical protein 0.0027 0.096 0.1087
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0567 0.3902
Echinococcus granulosus Protein patched homolog 1 0.0045 0.2136 0.2136
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0567 0.0395
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0567 0.0567
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0567 0.3902
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.2136 0.2136
Loa Loa (eye worm) hypothetical protein 0.0105 0.6016 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0835 0.0835

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 380 nM Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis ChEMBL. 24138940

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.