TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 564.396 | Formula: C22H21N4O12P
H donors: 2 H acceptors: 8 LogP: 1.76 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-])n1cc(C)c(=O)[nH]c1=O
InChi: 1S/C22H21N4O12P/c1-13-11-24(22(29)23-21(13)28)20-10-18(27)19(36-20)12-35-39(34,37-16-6-2-14(3-7-16)25(30)31)38-17-8-4-15(5-9-17)26(32)33/h2-9,11,18-20,27H,10,12H2,1H3,(H,23,28,29)/t18-,19+,20+/m0/s1
InChiKey: DSBOULKJHBPVBZ-XUVXKRRUSA-N

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

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	calcium/potassium channel (CAKC), putative	0.1837	0.0528	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.1837	0.0528	0.0528
Onchocerca volvulus		0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.1837	0.0528	0.0528
Echinococcus granulosus	twik family of potassium channels	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Trypanosoma cruzi	hypothetical protein, conserved	0.1837	0.0528	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.1837	0.0528	0.0528
Schistosoma mansoni	twik family of potassium channels-related	0.1837	0.0528	0.0528
Loa Loa (eye worm)	uncoordinated protein 58	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.1837	0.0528	0.0528
Brugia malayi	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus multilocularis	potassium channel subfamily K 8	0.1837	0.0528	0.0528
Toxoplasma gondii	ion channel protein	0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0827	0.0194	0.0194
Echinococcus granulosus	small conductance calcium activated potassium	0.1837	0.0528	0.0528
Schistosoma mansoni	twik family of potassium channels-related	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	2.8675	0.9393	0.9393
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.1837	0.0528	0.0528
Schistosoma mansoni	twik family of potassium channels-related	3.0512	1	1
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus multilocularis	potassium channel subfamily K	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus multilocularis	twik family of potassium channels	0.1837	0.0528	0.0528
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Schistosoma mansoni	voltage-gated potassium channel	0.0903	0.0219	0.0219
Loa Loa (eye worm)	hypothetical protein	0.2948	0.0895	0.0895
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus multilocularis	calcium activated potassium channel variant	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.1837	0.0528	0.0528
Schistosoma mansoni	calcium-activated potassium channel	0.1837	0.0528	0.0528
Trypanosoma cruzi	ion transport protein, putative	0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus granulosus	potassium channel subfamily K 8	0.1837	0.0528	0.0528
Plasmodium vivax	potassium channel, putative	0.1837	0.0528	0.5
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.1837	0.0528	0.5
Onchocerca volvulus		0.1837	0.0528	0.5
Loa Loa (eye worm)	TWK-28 protein	0.1837	0.0528	0.0528
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.1946	0.0564	0.1414
Schistosoma mansoni	calcium-activated potassium channel	0.1837	0.0528	0.0528
Echinococcus granulosus	potassium channel subfamily K 8	0.1837	0.0528	0.0528
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.1837	0.0528	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.2948	0.0895	0.0895
Echinococcus granulosus	potassium channel subfamily K	0.1837	0.0528	0.0528
Echinococcus granulosus	biogenic amine 5HT receptor	0.2948	0.0895	0.0895
Loa Loa (eye worm)	hypothetical protein	3.0512	1	1
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus multilocularis	Two pore potassium channel protein sup 9	3.0512	1	1
Loa Loa (eye worm)	hypothetical protein	3.0512	1	1
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.1837	0.0528	0.0528
Loa Loa (eye worm)	TWK-7 protein	0.1837	0.0528	0.0528
Echinococcus multilocularis	twik family of potassium channels	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.1837	0.0528	0.0528
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.1837	0.0528	0.5
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus granulosus	Two pore potassium channel protein sup 9	3.0512	1	1
Echinococcus multilocularis	small conductance calcium activated potassium	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.1837	0.0528	0.0528
Onchocerca volvulus		0.1837	0.0528	0.5
Plasmodium falciparum	potassium channel	0.1837	0.0528	0.5
Echinococcus granulosus	twik family of potassium channels	0.1837	0.0528	0.0528
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.1837	0.0528	0.0528
Trypanosoma brucei	calcium-activated potassium channel, putative	0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.2948	0.0895	0.0895
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.2609	0.0783	1
Leishmania major	hypothetical protein, conserved	0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Plasmodium vivax	potassium channel, putative	0.1837	0.0528	0.5
Leishmania major	hypothetical protein, conserved	0.1837	0.0528	0.5
Schistosoma mansoni	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Leishmania major	ion transport protein-like protein	0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Schistosoma mansoni	twik family of potassium channels-related	0.1837	0.0528	0.0528
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.2609	0.0783	1
Echinococcus granulosus	calcium activated potassium channel variant	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.1837	0.0528	0.0528
Onchocerca volvulus		0.1837	0.0528	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Toxoplasma gondii	ion channel protein	0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.1837	0.0528	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.1837	0.0528	0.0528
Echinococcus multilocularis	serotonin receptor	0.2948	0.0895	0.0895
Trypanosoma cruzi	ion transport protein, putative	0.1837	0.0528	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.1837	0.0528	0.0528
Schistosoma mansoni	twik family of potassium channels-related	0.1837	0.0528	0.0528
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.1837	0.0528	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.1837	0.0528	0.0528
Plasmodium falciparum	potassium channel	0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.0718	0.0158	0.0158
Onchocerca volvulus		0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Mycobacterium ulcerans	ion transport protein	0.1837	0.0528	0.5
Onchocerca volvulus		0.1837	0.0528	0.5
Echinococcus multilocularis	potassium channel subfamily K 8	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.1837	0.0528	0.0528
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0827	0.0194	0.0194
Brugia malayi	hypothetical protein	0.1837	0.0528	0.0528
Onchocerca volvulus		0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Leishmania major	potassium channel subunit-like protein	0.1837	0.0528	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.1837	0.0528	0.5
Echinococcus multilocularis	serotonin receptor	0.2948	0.0895	0.0895
Schistosoma mansoni	hypothetical protein	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.1837	0.0528	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.1837	0.0528	0.0528
Schistosoma mansoni	voltage-gated potassium channel	0.0903	0.0219	0.0219
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.1946	0.0564	0.1414
Mycobacterium ulcerans	transmembrane cation transporter	0.1837	0.0528	0.5
Onchocerca volvulus		0.1837	0.0528	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.1837	0.0528	0.0528
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0827	0.0194	0.0194
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.1837	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0827	0.0194	0.0194
Giardia lamblia	Hypothetical protein	0.1837	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.1837	0.0528	0.0528
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.1837	0.0528	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 98.8 %	Inhibition of rate of incorporation of [3H]-thymine into DNA fraction of mouse LM(TK-) cells after 2 hr of preincubation and in the presence of 0.5 mM of 5''-NH2-TdR	ChEMBL.	6502604

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

ChEMBL: CHEMBL3144400

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1847580