Detailed information for compound 424061

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 572.462 | Formula: C26H44Br2N4
  • H donors: 0 H acceptors: 0 LogP: 8.47 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(c1cc[n+](cc1)CCCCCCCCCCCC[n+]1ccc(cc1)N(C)C)C.[Br-].[Br-]
  • InChi: 1S/C26H44N4.2BrH/c1-27(2)25-15-21-29(22-16-25)19-13-11-9-7-5-6-8-10-12-14-20-30-23-17-26(18-24-30)28(3)4;;/h15-18,21-24H,5-14,19-20H2,1-4H3;2*1H/q+2;;/p-2
  • InChiKey: SRYRXSJEWKGQSC-UHFFFAOYSA-L  

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 choline kinase alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Cryptosporidium parvum putative 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 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 berghei choline kinase 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 vivax choline kinase, putative 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
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

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
Schistosoma mansoni metabotropic glutamate receptor 0.0242 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 1.9682 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0356 0.011 0.0058
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0262 0.0062 0.0062
Brugia malayi STAT protein, DNA binding domain containing protein 0.0312 0.0088 0.0088
Echinococcus granulosus alpha 16 mannosyl glycoprotein 1.9682 1 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 1.9682 1 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.1296 0.0591 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 1.9682 1 1
Loa Loa (eye worm) hypothetical protein 0.0356 0.011 0.0034
Brugia malayi Metabotropic glutamate receptor precursor. 0.0289 0.0076 0.0076
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0328 0.0096 0.0096
Loa Loa (eye worm) STAT protein 0.0312 0.0088 0.0012
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0356 0.011 0.0058

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Cytotoxicity against human erythrocytes assessed as hemolytic activity at 500 uM ChEMBL. 17383187
EC50 (binding) = 1.3 uM Inhibition of CHKA in human HCT116 cells assessed as [3H]phosphocholine formation using [3H]choline chloride as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by scintillation counting analysis ChEMBL. 24976941
GI50 (functional) = 0.38 uM Growth inhibition of human A549 cells overexpressing CHKA2 after 72 hrs by sulforhodamine assay ChEMBL. 24976941
Inhibition (binding) = 40 % Inhibition of phospholipase B activity of PLB1 in Cryptococcus neoformans var. grubii H99 assessed as loss of 1,2-di[1-14C]palmitoyl phosphatidylcholine at 250 uM ChEMBL. 17383187
Inhibition (binding) = 40 % Inhibition of phospholipase B activity of PLB1 in Cryptococcus neoformans var. grubii H99 assessed as loss of 1,2-di[1-14C]palmitoyl phosphatidylcholine at 250 uM ChEMBL. 17383187
Inhibition (binding) > 75 % Inhibition of CHKA in human HCT116 cells assessed as [3H]phosphocholine formation using [3H]choline chloride as substrate at 2.4 +/-1 uM incubated for 1 hr prior to substrate addition measured after 1 hr by scintillation counting analysis ChEMBL. 24976941
Inhibition (binding) > 75 % Inhibition of CHKA in human HCT116 cells assessed as [3H]phosphocholine formation using [3H]choline chloride as substrate at 6.5 +/-4 uM incubated for 1 hr prior to substrate addition measured after 1 hr by scintillation counting analysis ChEMBL. 24976941
MIC (functional) = 2.8 uM Antifungal activity against Cryptococcus neoformans ATCC 90112 ChEMBL. 17383187
MIC (functional) = 2.8 uM Antifungal activity against Candida albicans ATCC 10231 ChEMBL. 17383187
MIC (functional) = 2.8 uM Antifungal activity against Cryptococcus neoformans ATCC 90112 ChEMBL. 17383187
MIC (functional) = 2.8 uM Antifungal activity against Candida albicans ATCC 10231 ChEMBL. 17383187

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

2 literature references were collected for this gene.

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