TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 362.126 | Formula: C13H22N4O6S
H donors: 1 H acceptors: 5 LogP: -3.29 Rotable bonds: 5
Rule of 5 violations (Lipinski): 0
SMILES: CN(C1CCN(C1)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C
InChi: InChI=1S/C13H22N4O6S/c1-14(2)9-5-6-15(7-9)12(18)11-4-3-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11H,3-8H2,1-2H3,(H,20,21,22)/t9?,10-,11+/m1/s1
InChiKey: XQEJZAYKSCNDRE-ZOCYIJKUSA-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
Klebsiella pneumoniae	Beta-lactamase		No references
Pseudomonas aeruginosa	Beta-lactamase		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	Get druggable targets OG5_143180	All targets in OG5_143180
Mycobacterium ulcerans	class a beta-lactamase, BlaC	Get druggable targets OG5_143180	All targets in OG5_143180
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	hypothetical protein	Beta-lactamase	397 aa	432 aa	21.3 %
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	Beta-lactamase	397 aa	427 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0064	0.0064
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0057	0.0064	0.0044
Leishmania major	casein kinase II, putative	0.3215	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Plasmodium vivax	unspecified product	0.3215	1	1
Trypanosoma brucei	beta lactamase	0.0077	0.0125	0.0105
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.002	0.002
Plasmodium vivax	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Toxoplasma gondii	hypothetical protein	0.0057	0.0064	0.0044
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1752	0.5395	0.4586
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0057	0.0064	0.0064
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Plasmodium vivax	hypothetical protein, conserved	0.0057	0.0064	0.0044
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Schistosoma mansoni	sodium/chloride dependent transporter	0.0337	0.0945	0.0945
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.3215	1	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0057	0.0064	0.0064
Echinococcus granulosus	sodium and chloride dependent glycine	0.0057	0.0064	0.0064
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0077	0.0125	0.1427
Plasmodium falciparum	casein kinase II beta chain	0.1752	0.5395	0.5365
Echinococcus granulosus	casein kinase ii subunit beta	0.1752	0.5395	0.5395
Trichomonas vaginalis	CMGC family protein kinase	0.3215	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.002	0.002
Trypanosoma brucei	Casein kinase II	0.3215	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.3215	1	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0057	0.0064	0.0064
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.1752	0.5395	0.5385
Loa Loa (eye worm)	casein kinase II	0.0512	0.1493	0.1493
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0057	0.0064	0.0064
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0057	0.0064	0.0064
Plasmodium falciparum	casein kinase II beta chain	0.1752	0.5395	0.5365
Trypanosoma cruzi	casein kinase II, putative	0.3215	1	1
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.1752	0.5395	1
Echinococcus granulosus	serotonin transporter	0.0337	0.0945	0.0945
Loa Loa (eye worm)	Csnk2b protein	0.1752	0.5395	0.5395
Mycobacterium ulcerans	lipoprotein LpqF	0.0077	0.0125	0.2864
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0057	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0064	0.0064
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0945	0.0945
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0064	0.0064
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0057	0.0064	0.0064
Entamoeba histolytica	protein kinase domain containing protein	0.3215	1	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0337	0.0945	0.0945
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Onchocerca volvulus		0.0057	0.0064	0.0081
Loa Loa (eye worm)	serotonin transporter b	0.0337	0.0945	0.0945
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.002	0.002
Schistosoma mansoni	protein kinase	0.3215	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Loa Loa (eye worm)	hypothetical protein	0.0043	0.002	0.002
Trichomonas vaginalis	CMGC family protein kinase	0.3215	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.002	0.002
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0337	0.0945	0.0945
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0057	0.0064	0.0064
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Brugia malayi	beta-lactamase family protein	0.0043	0.002	0.002
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0057	0.0064	0.0064
Giardia lamblia	Kinase, CMGC CK2	0.3215	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0057	0.0064	0.0064
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Trichomonas vaginalis	CMGC family protein kinase	0.3215	1	1
Echinococcus multilocularis	casein kinase ii subunit beta	0.1752	0.5395	0.5395
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0803	0.2411	0.2411
Brugia malayi	beta-lactamase	0.0043	0.002	0.002
Plasmodium vivax	amine transporter, putative	0.0057	0.0064	0.0044
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.016	0.0388	0.4984
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Loa Loa (eye worm)	hypothetical protein	0.0043	0.002	0.002
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.002	0.002
Trichomonas vaginalis	CMGC family protein kinase	0.3215	1	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0803	0.2411	0.2395
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Loa Loa (eye worm)	norepinephrine transporter	0.0337	0.0945	0.0945
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0057	0.0064	0.0064
Brugia malayi	beta-lactamase family protein	0.0043	0.002	0.002
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0057	0.0064	0.0064
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.1752	0.5395	0.5385
Plasmodium falciparum	casein kinase 2, alpha subunit	0.3215	1	1
Brugia malayi	Csnk2b protein	0.1752	0.5395	0.5395
Toxoplasma gondii	ck2 beta subunit	0.1752	0.5395	0.5385
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0077	0.0125	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Giardia lamblia	Casein kinase II beta chain	0.1752	0.5395	0.4586
Trichomonas vaginalis	CMGC family protein kinase	0.3215	1	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1752	0.5395	0.4586
Loa Loa (eye worm)	hypothetical protein	0.0803	0.2411	0.2411
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0057	0.0064	0.0064
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0057	0.0064	0.0064
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.1752	0.5395	0.5385
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0945	0.0945
Schistosoma mansoni	sodium/chloride dependent transporter	0.0079	0.0133	0.0133
Brugia malayi	casein kinase II, putaitve	0.0512	0.1493	0.1493
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0512	0.1493	0.1476
Echinococcus granulosus	casein kinase ii subunit alpha	0.3215	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0057	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0064	0.0064
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0057	0.0064	0.0064
Schistosoma mansoni	casein kinase II beta subunit	0.1752	0.5395	0.5395
Loa Loa (eye worm)	beta-lactamase	0.0043	0.002	0.002
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0057	0.0064	0.0064
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0057	0.0064	0.0064
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1752	0.5395	0.4586
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.002	0.002
Trichomonas vaginalis	CMGC family protein kinase	0.3215	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.1752	0.5395	0.5385
Loa Loa (eye worm)	hypothetical protein	0.0043	0.002	0.002
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0057	0.0064	0.0044
Schistosoma mansoni	sodium/chloride dependent transporter	0.0057	0.0064	0.0064
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0057	0.0064	0.0044
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0803	0.2411	0.2395
Echinococcus granulosus	sodium and chloride dependent glycine	0.0057	0.0064	0.0064
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0057	0.0064	0.0064
Entamoeba histolytica	casein kinase, putative	0.3215	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0064	0.0064
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0064	0.0064
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.1752	0.5395	1
Onchocerca volvulus		0.0337	0.0945	0.1721
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.0757	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0057	0.0064	0.0064
Leishmania major	C-8 sterol isomerase-like protein	0.0803	0.2411	0.2395
Loa Loa (eye worm)	hypothetical protein	0.0043	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0411	0.1175	0.1175
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0057	0.0064	0.5
Echinococcus multilocularis	serotonin transporter	0.0337	0.0945	0.0945
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Toxoplasma gondii	hypothetical protein	0.0057	0.0064	0.0044
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0057	0.0064	0.0064
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0512	0.1493	0.1476
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.3215	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0337	0.0945	0.0945
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0512	0.1493	0.1476
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Toxoplasma gondii	CMGC kinase, CK2 family	0.3215	1	1
Echinococcus multilocularis	casein kinase ii subunit alpha	0.3215	1	1
Plasmodium vivax	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Treponema pallidum	sodium- and chloride- dependent transporter	0.0337	0.0945	0.5
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.016	0.0388	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0043	0.002	0.002
Brugia malayi	hypothetical protein	0.0057	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0945	0.0945
Onchocerca volvulus		0.0057	0.0064	0.0081
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0057	0.0064	0.0064
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1752	0.5395	0.5385
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0057	0.0064	0.0064
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.1752	0.5395	0.5385
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.002	0.002
Onchocerca volvulus		0.0057	0.0064	0.0081
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0057	0.0064	0.0064

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 270 nM	BindingDB_Patents: Spectrophotometric Assay. Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.	ChEMBL.	No reference
IC50 (binding)	= 1600 nM	Spectrophotometric Assay	BINDINGDB.	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: CHEMBL3895474

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 2168682