TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.344 | Formula: C12H18N3NaO4S
H donors: 2 H acceptors: 4 LogP: 0.99 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(NC(=O)NC1C(=O)N2C1SC([C@@H]2C(=O)[O-])(C)C)C.[Na+]
InChi: 1S/C12H19N3O4S.Na/c1-5(2)13-11(19)14-6-8(16)15-7(10(17)18)12(3,4)20-9(6)15;/h5-7,9H,1-4H3,(H,17,18)(H2,13,14,19);/q;+1/p-1/t6?,7-,9?;/m0./s1
InChiKey: OEGJILCPQAPHBO-VEASCYRISA-M

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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0669	0.0669
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0106	0.2234	0.391
Echinococcus granulosus	lamin	0.0026	0.0203	0.0203
Schistosoma mansoni	carbonic anhydrase-related	0.0136	0.2985	0.2985
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0669	0.0669
Echinococcus multilocularis	carbonic anhydrase	0.0136	0.2985	0.2985
Loa Loa (eye worm)	phosphofructokinase	0.0106	0.2234	0.2234
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0091	0.185	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0669	0.0669
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0262	0.0484
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.2234	0.4122
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0106	0.2234	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0599	0.1152
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0669	0.0669
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0091	0.185	0.6198
Echinococcus granulosus	carbonic anhydrase	0.0136	0.2985	0.2985
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0412	1	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0031	0.0331	0.1109
Entamoeba histolytica	hypothetical protein	0.0042	0.0599	0.1152
Plasmodium vivax	6-phosphofructokinase, putative	0.0029	0.0262	0.1418
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0203	0.0203
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0262	0.0484
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0106	0.2234	0.2234
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0599	0.0599
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0123	0.2661	0.2661
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0106	0.2234	0.2234
Echinococcus granulosus	6 phosphofructokinase	0.0106	0.2234	0.2234
Leishmania major	ATP-dependent phosphofructokinase	0.0106	0.2234	0.2234
Echinococcus multilocularis	lamin	0.0026	0.0203	0.0203
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0136	0.2985	0.2985
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0029	0.0262	0.0879
Entamoeba histolytica	carbonic anhydrase, putative	0.0223	0.5197	1
Brugia malayi	phosphofructokinase	0.0106	0.2234	0.2234
Leishmania major	carbonic anhydrase family protein, putative	0.0223	0.5197	0.5197
Plasmodium falciparum	carbonic anhydrase	0.0136	0.2985	1
Brugia malayi	Pre-SET motif family protein	0.0029	0.0274	0.0274
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0412	1	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0123	0.2661	0.2661
Mycobacterium ulcerans	carbonic anhydrase	0.0223	0.5197	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0274	0.0274
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0223	0.5197	1
Echinococcus granulosus	carbonic anhydrase	0.0136	0.2985	0.2985
Loa Loa (eye worm)	hypothetical protein	0.0136	0.2985	0.2985
Loa Loa (eye worm)	6-phosphofructokinase	0.0106	0.2234	0.2234
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0262	0.0484
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0091	0.185	0.8283
Schistosoma mansoni	carbonic anhydrase	0.0223	0.5197	0.5197
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0136	0.2985	0.2985
Mycobacterium ulcerans	6-phosphofructokinase	0.0106	0.2234	0.4298
Toxoplasma gondii	hypothetical protein	0.0031	0.0331	0.1109
Loa Loa (eye worm)	carbonic anhydrase 3	0.0412	1	1
Schistosoma mansoni	hypothetical protein	0.0166	0.3743	0.3743
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0274	0.0919
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0231	0.5409	0.5409
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.4704	0.4704
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0136	0.2985	0.2985
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0262	0.0484
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0029	0.0262	0.1175
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0091	0.185	0.356
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0669	0.0669
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0203	0.0203
Entamoeba histolytica	hypothetical protein	0.0042	0.0599	0.1152
Echinococcus granulosus	carbonic anhydrase II	0.0412	1	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.2234	0.4122
Schistosoma mansoni	lamin	0.0026	0.0203	0.0203
Echinococcus multilocularis	carbonic anhydrase II	0.0412	1	1
Leishmania major	carbonic anhydrase-like protein	0.0412	1	1
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0029	0.0262	0.0505
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0669	0.0669
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0091	0.185	0.6198
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0412	1	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0031	0.0331	0.1482
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0669	0.0669
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0247	0.0247
Brugia malayi	hypothetical protein	0.0231	0.5409	0.5409
Mycobacterium ulcerans	carbonic anhydrase	0.0096	0.1982	0.3814
Trypanosoma brucei	carbonic anhydrase-like protein	0.0412	1	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.2985	0.2985
Toxoplasma gondii	hypothetical protein	0.0136	0.2985	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0091	0.185	0.185
Brugia malayi	6-phosphofructokinase	0.0106	0.2234	0.2234
Schistosoma mansoni	carbonic anhydrase	0.0136	0.2985	0.2985
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0191	0.0191
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.1982	0.3658
Brugia malayi	hypothetical protein	0.0119	0.2557	0.2557
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0262	0.0484
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0136	0.2985	0.2985
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0412	1	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0091	0.185	0.6198
Echinococcus multilocularis	carbonic anhydrase	0.0136	0.2985	0.2985
Brugia malayi	Pre-SET motif family protein	0.0204	0.4704	0.4704
Schistosoma mansoni	hypothetical protein	0.0047	0.0731	0.0731
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0274	0.0274
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0095	0.0095
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.2234	0.4298
Schistosoma mansoni	hypothetical protein	0.0123	0.2661	0.2661
Echinococcus granulosus	intermediate filament protein	0.0026	0.0203	0.0203
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0095	0.0095
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0029	0.0262	0.0879
Schistosoma mansoni	carbonic anhydrase-related	0.0136	0.2985	0.2985
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0731	0.0731
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0091	0.185	0.356
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0599	0.0599
Onchocerca volvulus		0.0232	0.5419	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.185	0.185
Schistosoma mansoni	hypothetical protein	0.0166	0.3743	0.3743
Brugia malayi	Probable ClpP-like protease	0.0091	0.185	0.185
Schistosoma mansoni	peptidase Clp (S14 family)	0.0091	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.031	0.7416	0.7416
Schistosoma mansoni	lamin	0.0026	0.0203	0.0203
Schistosoma mansoni	6-phosphofructokinase	0.0106	0.2234	0.2234
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.2234	0.4298
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.1982	0.3658
Onchocerca volvulus		0.0047	0.0731	0.1013
Entamoeba histolytica	hypothetical protein	0.0042	0.0599	0.1152
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.5419	1
Brugia malayi	intermediate filament protein	0.0026	0.0203	0.0203
Schistosoma mansoni	carbonic anhydrase-related	0.0136	0.2985	0.2985
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0091	0.185	1
Echinococcus granulosus	lamin dm0	0.0026	0.0203	0.0203
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0669	0.0669
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0262	0.0484
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0669	0.0669
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0412	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0599	0.0599
Echinococcus granulosus	peptidase Clp S14 family	0.006	0.1052	0.1052
Brugia malayi	hypothetical protein	0.0042	0.0599	0.0599
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0136	0.2985	0.2985
Plasmodium vivax	SET domain protein, putative	0.0029	0.0274	0.1483
Schistosoma mansoni	hypothetical protein	0.006	0.1065	0.1065
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0029	0.0262	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0274	0.0274
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0106	0.2234	0.8129
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0274	0.0274
Echinococcus multilocularis	geminin	0.0166	0.3743	0.3743
Schistosoma mansoni	thyroid hormone receptor	0.0133	0.2912	0.2912
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0096	0.1982	0.7214
Echinococcus granulosus	carbonic anhydrase	0.0136	0.2985	0.2985
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.2234	0.4122
Plasmodium vivax	6-phosphofructokinase, putative	0.0029	0.0262	0.1418
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0091	0.185	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0274	0.0274
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0029	0.0262	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.006	0.1052	0.1052
Schistosoma mansoni	6-phosphofructokinase	0.0106	0.2234	0.2234
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0091	0.185	0.3121
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0412	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0231	0.5409	0.5409
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0091	0.185	1
Echinococcus multilocularis	musashi	0.0026	0.0203	0.0203
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0133	0.2912	0.2912
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0274	0.0274
Onchocerca volvulus		0.0029	0.0274	0.0137
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.006	0.1052	0.3827
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0274	0.0274
Schistosoma mansoni	hypothetical protein	0.0136	0.2985	0.2985
Echinococcus multilocularis	6 phosphofructokinase	0.0106	0.2234	0.2234
Schistosoma mansoni	thyroid hormone receptor	0.0133	0.2912	0.2912
Loa Loa (eye worm)	6-phosphofructokinase	0.0106	0.2234	0.2234
Echinococcus multilocularis	carbonic anhydrase	0.0136	0.2985	0.2985
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0127	0.2748	1
Toxoplasma gondii	phosphofructokinase PFKII	0.0029	0.0262	0.0879
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.2234	0.4122
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0203	0.0203
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0136	0.2985	0.2985
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0731	0.0731
Echinococcus granulosus	survival motor neuron protein 1	0.0231	0.5409	0.5409
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0031	0.0331	0.179
Echinococcus granulosus	geminin	0.0166	0.3743	0.3743
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0203	0.0203
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.006	0.1052	0.1481
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0091	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0136	0.2985	0.2985
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0029	0.0262	0.0484
Echinococcus multilocularis	lamin dm0	0.0026	0.0203	0.0203
Toxoplasma gondii	6-phosphofructokinase	0.0029	0.0262	0.0879
Schistosoma mansoni	hypothetical protein	0.0042	0.0599	0.0599
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.2234	0.4298
Brugia malayi	6-phosphofructokinase	0.0106	0.2234	0.2234
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0274	0.0274
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.006	0.1052	0.3827

Activities

Activity type	Activity value	Assay description	Source	Reference
Control (functional)	= 7 %	Percent inhibition of lactic acid production by the compound at 50 p.p.m.	ChEMBL.	7328587
Control (functional)	= 108 %	Percent inhibition of lactic acid production by the compound at 0.5 p.p.m.	ChEMBL.	7328587
Control (functional)	= 119 %	Percent inhibition of lactic acid production by the compound at 5 p.p.m.	ChEMBL.	7328587
Delta RM	= -2	Lipophilicity of the compound estimated on reversed phase TLC	ChEMBL.	7328587

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

No external resources registered for this compound

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 27377