TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.477 | Formula: C20H21N5O3S
H donors: 2 H acceptors: 4 LogP: 3.31 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nn(c2c1ccc(c2)C(=O)NC1CCNCC1)c1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C20H21N5O3S/c1-29-20-17-7-2-13(19(26)22-14-8-10-21-11-9-14)12-18(17)24(23-20)15-3-5-16(6-4-15)25(27)28/h2-7,12,14,21H,8-11H2,1H3,(H,22,26)
InChiKey: UBTOLNBEJUVJOJ-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	ketohexokinase (fructokinase)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_133459	All targets in OG5_133459
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133459	All targets in OG5_133459
Brugia malayi	hypothetical protein	Get druggable targets OG5_133459	All targets in OG5_133459

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	ribokinase, putative	ketohexokinase (fructokinase)	298 aa	307 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	beta tubulin	0.0028	0.0304	0.1796
Echinococcus granulosus	tubulin subunit beta	0.0028	0.0304	0.1796
Schistosoma mansoni	carbonic anhydrase-related	0.0022	0.0171	0.1011
Mycobacterium tuberculosis	Possible hydrolase	0.0015	0.0028	0.5
Trypanosoma brucei	carbonic anhydrase-like protein	0.0096	0.1694	1
Onchocerca volvulus	GPI ethanolamine phosphate transferase 1 homolog	0.0015	0.0028	0.0046
Entamoeba histolytica	tubulin family protein	0.0028	0.0304	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0096	0.1694	1
Mycobacterium ulcerans	hydrolase	0.0015	0.0028	0.5
Mycobacterium ulcerans	arylsulfatase AtsD	0.0015	0.0028	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0022	0.0171	0.0171
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Echinococcus granulosus	carbonic anhydrase	0.0022	0.0171	0.1011
Mycobacterium ulcerans	sulfatase	0.0015	0.0028	0.5
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0022	0.0171	0.0171
Plasmodium vivax	tubulin beta chain, putative	0.0028	0.0304	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0028	0.0304	0.0498
Echinococcus multilocularis	carbonic anhydrase	0.0022	0.0171	0.1011
Loa Loa (eye worm)	tubulin beta-2A chain	0.0028	0.0304	0.0498
Echinococcus granulosus	carbonic anhydrase	0.0022	0.0171	0.1011
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0171	0.028
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Schistosoma mansoni	tubulin subunit beta	0.0028	0.0304	0.1796
Loa Loa (eye worm)	BEN-1 protein	0.0028	0.0304	0.0498
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Schistosoma mansoni	carbonic anhydrase	0.0022	0.0171	0.1011
Loa Loa (eye worm)	BEN-1 protein	0.0028	0.0304	0.0498
Giardia lamblia	Beta tubulin	0.0028	0.0304	1
Giardia lamblia	Beta tubulin	0.0028	0.0304	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0028	0.0304	1
Echinococcus multilocularis	tubulin subunit beta	0.0028	0.0304	0.1796
Onchocerca volvulus		0.0312	0.6112	1
Echinococcus granulosus	carbonic anhydrase II	0.0096	0.1694	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0022	0.0171	0.0171
Echinococcus granulosus	tubulin beta 4A class IVa	0.0028	0.0304	0.1796
Giardia lamblia	Beta tubulin	0.0028	0.0304	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0028	0.0304	1
Echinococcus granulosus	beta tubulin	0.0028	0.0304	0.1796
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Schistosoma mansoni	tubulin subunit beta	0.0028	0.0304	0.1796
Brugia malayi	hypothetical protein	0.0015	0.0028	0.0028
Loa Loa (eye worm)	tubulin beta-4 chain	0.0028	0.0304	0.0498
Toxoplasma gondii	beta-tubulin, putative	0.0028	0.0304	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0096	0.1694	1
Echinococcus granulosus	tubulin beta 1 chain	0.0028	0.0304	0.1796
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0096	0.1694	0.1694
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0022	0.0171	0.028
Schistosoma mansoni	tubulin subunit beta	0.0028	0.0304	0.1796
Schistosoma mansoni	tubulin subunit beta	0.0028	0.0304	0.1796
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0022	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0171	0.028
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0028	0.0046
Toxoplasma gondii	beta tubulin	0.0028	0.0304	1
Brugia malayi	Sulfatase family protein	0.0015	0.0028	0.0028
Trichomonas vaginalis	tubulin alpha chain, putative	0.0028	0.0304	1
Brugia malayi	Tubulin beta-1 chain	0.0028	0.0304	0.0304
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0096	0.1694	0.2772
Mycobacterium ulcerans	arylsulfatase AtsB	0.0015	0.0028	0.5
Entamoeba histolytica	tubulin family protein	0.0028	0.0304	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0022	0.0171	0.1011
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0028	0.0304	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0028	0.0046
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0096	0.1694	0.1694
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Schistosoma mansoni	carbonic anhydrase-related	0.0022	0.0171	0.1011
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Trichomonas vaginalis	tubulin, putative	0.0028	0.0304	1
Echinococcus multilocularis	carbonic anhydrase	0.0022	0.0171	0.1011
Mycobacterium tuberculosis	Possible arylsulfatase AtsA (aryl-sulfate sulphohydrolase) (arylsulphatase)	0.0015	0.0028	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0028	0.0304	0.0498
Trichomonas vaginalis	tubulin gamma chain, putative	0.0028	0.0304	1
Mycobacterium tuberculosis	Probable sulfatase	0.0015	0.0028	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Loa Loa (eye worm)	hypothetical protein	0.0312	0.6112	1
Loa Loa (eye worm)	beta-tubulin	0.0028	0.0304	0.0498
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0171	0.028
Echinococcus multilocularis	carbonic anhydrase	0.0022	0.0171	0.1011
Schistosoma mansoni	tubulin subunit beta	0.0028	0.0304	0.1796
Echinococcus granulosus	carbonic anhydrase	0.0022	0.0171	0.1011
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0028	0.0304	0.1796
Echinococcus multilocularis	beta tubulin	0.0028	0.0304	0.1796
Echinococcus granulosus	beta tubulin	0.0028	0.0304	0.1796
Mycobacterium ulcerans	arylsulfatase AtsD	0.0015	0.0028	0.5
Leishmania major	carbonic anhydrase-like protein	0.0096	0.1694	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0028	0.0304	0.1796
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.0304	0.1796
Mycobacterium tuberculosis	Possible arylsulfatase AtsD (aryl-sulfate sulphohydrolase) (arylsulphatase)	0.0015	0.0028	0.5
Schistosoma mansoni	hypothetical protein	0.0022	0.0171	0.1011
Echinococcus multilocularis	carbonic anhydrase II	0.0096	0.1694	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0028	0.0304	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0096	0.1694	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0096	0.1694	1
Mycobacterium ulcerans	arylsulfatase, AslA	0.0015	0.0028	0.5
Schistosoma mansoni	tubulin subunit beta	0.0028	0.0304	0.1796
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0022	0.0171	0.0171
Brugia malayi	hypothetical protein	0.0312	0.6112	0.6112
Brugia malayi	beta-tubulin, identical	0.0028	0.0304	0.0304
Loa Loa (eye worm)	carbonic anhydrase 3	0.0096	0.1694	0.2772
Loa Loa (eye worm)	hypothetical protein	0.0213	0.4073	0.6663
Plasmodium falciparum	tubulin beta chain	0.0028	0.0304	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9830 nM	BindingDB_Patents: Enzyme Assay. An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.	ChEMBL.	No reference

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: CHEMBL3666151

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 1988229