Detailed information for compound 1125177

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.483 | Formula: C22H27N5O
  • H donors: 2 H acceptors: 2 LogP: 3.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCN(CC1)Cc1nc2c([nH]1)cccc2)CNc1ccccc1C
  • InChi: 1S/C22H27N5O/c1-17-7-2-3-8-18(17)23-15-22(28)27-12-6-11-26(13-14-27)16-21-24-19-9-4-5-10-20(19)25-21/h2-5,7-10,23H,6,11-16H2,1H3,(H,24,25)
  • InChiKey: ZJORIKLDVHMVIM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0587 0.1273
Plasmodium vivax SET domain protein, putative 0.003 0.0637 0.5
Trypanosoma brucei protein kinase, putative 0.0119 0.4613 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0637 0.138
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0119 0.4613 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0119 0.4613 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0637 0.138
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0828 0.0952
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1541 0.1772
Echinococcus granulosus mitogen activated protein kinase 0.0119 0.4613 1
Brugia malayi hypothetical protein 0.0089 0.3272 0.3761
Loa Loa (eye worm) hypothetical protein 0.0034 0.0828 0.0952
Loa Loa (eye worm) hypothetical protein 0.0089 0.3272 0.3761
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0637 0.138
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0637 0.138
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0119 0.4613 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0119 0.4613 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0637 0.138
Trichomonas vaginalis set domain proteins, putative 0.0238 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0637 0.138
Brugia malayi MAP kinase sur-1 0.0119 0.4613 0.5303
Echinococcus granulosus mitogen activated protein kinase 3 0.0119 0.4613 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.87 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0637 0.138
Loa Loa (eye worm) hypothetical protein 0.0089 0.3272 0.3761
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1541 0.1772
Schistosoma mansoni serine/threonine protein kinase 0.0119 0.4613 1
Schistosoma mansoni eyes absent homolog 0.0089 0.3272 0.7093
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1541 0.1772
Echinococcus multilocularis mitogen activated protein kinase 0.0119 0.4613 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1541 0.1772
Brugia malayi Pre-SET motif family protein 0.0209 0.87 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0119 0.4613 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0119 0.4613 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0119 0.4613 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0119 0.4613 0.5303
Loa Loa (eye worm) hypothetical protein 0.003 0.0637 0.0732
Giardia lamblia Kinase, CMGC MAPK 0.0119 0.4613 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0828 0.1795
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0119 0.4613 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0119 0.4613 0.5
Brugia malayi Pre-SET motif family protein 0.003 0.0637 0.0732

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 7.04 % Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as inhibition of KCl-induced decrease in calcium level at 10 uM after 60 mins by FDSS6000 assay ChEMBL. 20382529

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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