Detailed information for compound 2170402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.31 | Formula: C26H38N4
  • H donors: 0 H acceptors: 0 LogP: 3.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 0
  • SMILES: CN1CCCN(CC1)Cc1ccc(cc1)c1ccc(cc1)CN1CCCN(CC1)C
  • InChi: InChI=1S/C26H38N4/c1-27-13-3-15-29(19-17-27)21-23-5-9-25(10-6-23)26-11-7-24(8-12-26)22-30-16-4-14-28(2)18-20-30/h5-12H,3-4,13-22H2,1-2H3
  • InChiKey: TWFFUNAOPDQCSB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens choline kinase alpha References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis choline kinase GmCK2p-like protein Get druggable targets OG5_127835 All targets in OG5_127835
Toxoplasma gondii phosphotransferase enzyme family protein Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium yoelii choline kinase GmCK2p-like protein, putative Get druggable targets OG5_127835 All targets in OG5_127835
Schistosoma japonicum ko:K00866 choline kinase [EC2.7.1.32], putative Get druggable targets OG5_127835 All targets in OG5_127835
Loa Loa (eye worm) choline/ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Neospora caninum choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Echinococcus granulosus choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Cryptosporidium parvum putative choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium knowlesi choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Candida albicans likely choline kinase similar to S. cerevisiae CKI1 (YLR133W) Get druggable targets OG5_127835 All targets in OG5_127835
Echinococcus multilocularis choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium vivax choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium falciparum choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium berghei choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Brugia malayi Choline/ethanolamine kinase family protein Get druggable targets OG5_127835 All targets in OG5_127835

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei choline/ethanolamine kinase choline kinase alpha 457 aa 474 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii phosphotransferase enzyme family protein 0.0049 0.5 0.5
Echinococcus multilocularis choline:ethanolamine kinase 0.0049 0.5 0.5
Plasmodium falciparum choline kinase 0.0049 0.5 0.5
Echinococcus granulosus choline:ethanolamine kinase 0.0049 0.5 0.5
Loa Loa (eye worm) choline/ethanolamine kinase 0.0049 0.5 0.5
Plasmodium vivax choline kinase, putative 0.0049 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 457 nM Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay ChEMBL. 26700752
IC50 (binding) = 2 uM Inhibition of ChoKalpha in human MDA-MB-468 cells assessed as reduction in phosphocholine level after 24 hrs by NMR analysis ChEMBL. 26700752
Inhibition (binding) Inhibition of ChoKalpha in human MDA-MB-468 cells assessed as reduction in phosphocholine level after 24 hrs by NMR analysis ChEMBL. 26700752
Ka (binding) = 94 /mM/s Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) assessed as association rate constant by surface plasmon resonance assay ChEMBL. 26700752
Kd (binding) = 382 nM Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay ChEMBL. 26700752
TIME (binding) = 28 s Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) assessed as ligand residence time by surface plasmon resonance assay ChEMBL. 26700752

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.