TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1104.51 | Formula: C40H32F10I2N6O4
H donors: 0 H acceptors: 4 LogP: 9.31 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N(C)C)C[n+]1ccc(cc1)c1nc(oc1C(C(F)(F)F)(F)F)c1ccc(cc1)c1ccc(cc1)c1oc(c(n1)c1cc[n+](cc1)CC(=O)N(C)C)C(C(F)(F)F)(F)F.[I-].[I-]
InChi: 1S/C40H32F10N6O4.2HI/c1-53(2)29(57)21-55-17-13-25(14-18-55)31-33(37(41,42)39(45,46)47)59-35(51-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-52-32(34(60-36)38(43,44)40(48,49)50)26-15-19-56(20-16-26)22-30(58)54(3)4;;/h5-20H,21-22H2,1-4H3;2*1H/q+2;;/p-2
InChiKey: TZNHCOYZDUFECH-UHFFFAOYSA-L

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
Cryptosporidium hominis	choline kinase GmCK2p-like protein	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
Plasmodium vivax	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 knowlesi	choline kinase, 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
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
Theileria parva	choline kinase, putative	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
Plasmodium falciparum	choline kinase	Get druggable targets OG5_127835	All targets in OG5_127835
Plasmodium berghei	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
Echinococcus multilocularis	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
Neospora caninum	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
Toxoplasma gondii	phosphotransferase enzyme 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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Protein kinase domain containing protein	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0013	0.0726	0.0726
Schistosoma mansoni	tyrosine kinase	0.0013	0.0726	1
Brugia malayi	SH2 domain containing protein	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	0.0726	0.0726
Schistosoma mansoni	tyrosine kinase	0.0013	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	0.0726	0.0726
Brugia malayi	Protein kinase domain containing protein	0.0013	0.0726	0.0726
Onchocerca volvulus		0.0013	0.0726	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0013	0.0726	0.0726
Loa Loa (eye worm)	SRC-1	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	0.0726	0.0726
Schistosoma mansoni	tyrosine kinase	0.0013	0.0726	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0013	0.0726	0.0726
Echinococcus granulosus	c src tyrosine kinase	0.0013	0.0726	0.0726
Brugia malayi	hypothetical protein	0.0013	0.0726	0.0726
Onchocerca volvulus		0.0013	0.0726	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0013	0.0726	0.0726
Plasmodium vivax	choline kinase, putative	0.0049	1	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0013	0.0726	1
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0049	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine kinase	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK protein kinase	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0013	0.0726	0.0726
Schistosoma mansoni	tyrosine kinase	0.0013	0.0726	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Onchocerca volvulus		0.0013	0.0726	1
Echinococcus multilocularis	choline:ethanolamine kinase	0.0049	1	1
Brugia malayi	SRC-1	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0013	0.0726	0.0726
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0049	1	0.5
Echinococcus granulosus	tyrosine protein kinase Srms	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine kinase	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase shark	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0013	0.0726	0.0726
Brugia malayi	protein-tyrosine kinase	0.0013	0.0726	0.0726
Onchocerca volvulus		0.0013	0.0726	1
Echinococcus granulosus	tyrosine kinase	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK/ABL protein kinase	0.0013	0.0726	0.0726
Onchocerca volvulus		0.0013	0.0726	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0013	0.0726	0.0726
Brugia malayi	Tyrosine-protein kinase abl-1	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0013	0.0726	0.0726
Onchocerca volvulus		0.0013	0.0726	1
Brugia malayi	Protein kinase domain containing protein	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0013	0.0726	0.0726
Plasmodium falciparum	choline kinase	0.0049	1	0.5
Brugia malayi	Protein kinase domain containing protein	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase shark	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0013	0.0726	0.0726
Echinococcus multilocularis	c src tyrosine kinase	0.0013	0.0726	0.0726
Schistosoma mansoni	tyrosine kinase	0.0013	0.0726	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Schistosoma mansoni	tyrosine kinase	0.0013	0.0726	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0013	0.0726	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	0.0726	0.0726
Brugia malayi	Protein kinase domain containing protein	0.0013	0.0726	0.0726
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	0.0726	0.0726
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0013	0.0726	0.0726
Brugia malayi	SH2 domain containing protein	0.0013	0.0726	0.0726
Echinococcus granulosus	choline:ethanolamine kinase	0.0049	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.1 uM	Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography	ChEMBL.	21996467
IC50 (functional)	= 3.6 uM	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	ChEMBL.	21996467

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21996467

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

ChEMBL: CHEMBL1909963

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.

Detailed information for compound 1581310