Detailed information for compound 1999332

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.525 | Formula: C26H27N5O2
  • H donors: 1 H acceptors: 2 LogP: 3.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](c1ccccc1)Nc1nc(cc2c1c(=O)n(cn2)C)c1ccc(cc1)N1CCOCC1
  • InChi: 1S/C26H27N5O2/c1-18(19-6-4-3-5-7-19)28-25-24-23(27-17-30(2)26(24)32)16-22(29-25)20-8-10-21(11-9-20)31-12-14-33-15-13-31/h3-11,16-18H,12-15H2,1-2H3,(H,28,29)/t18-/m0/s1
  • InChiKey: VUHSTTSUPBOPTQ-SFHVURJKSA-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 spleen tyrosine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus granulosus tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, putative Get druggable targets OG5_131855 All targets in OG5_131855
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
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0483 0.2488 0.0788
Leishmania major mitochondrial DNA topoisomerase II 0.0664 0.3568 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0407 0.2208
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0487 0.2511 0.2465
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0664 0.3568 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0829 0.4555 1
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0413 0.2067 0.3075
Echinococcus granulosus tyrosine protein kinase shark 0.0264 0.1176 0.6374
Mycobacterium ulcerans error-prone DNA polymerase 0.0411 0.2055 0.2006
Brugia malayi Probable DNA topoisomerase II 0.0376 0.1845 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 0.1176 0.6374
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0376 0.1845 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0376 0.1845 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0836 0.46 0.3378
Loa Loa (eye worm) hypothetical protein 0.0136 0.0407 0.2208
Trypanosoma brucei DNA topoisomerase ii 0.0664 0.3568 1
Schistosoma mansoni DNA topoisomerase II 0.0376 0.1845 1
Plasmodium falciparum DNA gyrase subunit B 0.0836 0.46 0.3378
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.1739 1 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0836 0.46 0.3203
Mycobacterium ulcerans isocitrate lyase AceAb 0.0487 0.2511 0.2465
Loa Loa (eye worm) hypothetical protein 0.0181 0.0676 0.3663
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0664 0.3568 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.1739 1 1
Giardia lamblia DNA topoisomerase II 0.035 0.1688 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0376 0.1845 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0487 0.2511 0.2465
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0487 0.2511 0.431
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0288 0.1319 0.0992
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0376 0.1845 0.5
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0411 0.2055 0.2006
Loa Loa (eye worm) hypothetical protein 0.0181 0.0676 0.3663
Mycobacterium ulcerans DNA gyrase subunit A 0.1739 1 1
Mycobacterium ulcerans isocitrate lyase Icl 0.0487 0.2511 0.2465
Plasmodium falciparum DNA gyrase subunit A 0.1739 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0376 0.1845 0.5
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0376 0.1845 1
Plasmodium vivax DNA gyrase subunit A, putative 0.1739 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0376 0.1845 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.1739 1 1
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0413 0.2067 0.2019
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0413 0.2067 0.2019
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0411 0.2055 0.1479
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1739 1 1
Schistosoma mansoni tyrosine kinase 0.0264 0.1176 0.6374
Chlamydia trachomatis DNA gyrase subunit B 0.0548 0.2877 0.236
Mycobacterium ulcerans DNA gyrase subunit B 0.0836 0.46 0.4567
Chlamydia trachomatis DNA gyrase subunit B 0.0836 0.46 0.4208
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0487 0.2511 0.2465
Schistosoma mansoni tyrosine kinase 0.0258 0.114 0.6177
Loa Loa (eye worm) TOPoisomerase family member 0.0376 0.1845 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0376 0.1845 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0836 0.46 0.4567
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0376 0.1845 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0836 0.46 0.3203

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2814 nM BindingDB_Patents: Mobility-Shift kinase assay. Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks. ChEMBL. No reference

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

No literature references available for this target.

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