TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.328 | Formula: C12H13N5O4S
H donors: 2 H acceptors: 3 LogP: 2.4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COCCN=C(N=Nc1c(O)[nH]c2c1cc(cc2)[N+](=O)[O-])S
InChi: 1S/C12H13N5O4S/c1-21-5-4-13-12(22)16-15-10-8-6-7(17(19)20)2-3-9(8)14-11(10)18/h2-3,6,14,18H,4-5H2,1H3,(H,13,22)
InChiKey: ILRFGNRVUNNMTF-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucosidase, alpha	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	_UBC13, UbcH-ben, UbcH13	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	Get druggable targets OG5_127739	All targets in OG5_127739
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	Lysosomal alpha-glucosidase precursor, putative	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Leishmania major	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Schistosoma japonicum	ko:K10580 ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	Get druggable targets OG5_127739	All targets in OG5_127739
Brugia malayi	Ubiquitin conjugating enzyme protein 13	Get druggable targets OG5_127739	All targets in OG5_127739
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Brugia malayi	ubiquitin conjugating enzyme protein 13	Get druggable targets OG5_127739	All targets in OG5_127739
Brugia malayi	Glycosyl hydrolases family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Leishmania donovani	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	ubiquitin-conjugating enzyme	Get druggable targets OG5_127739	All targets in OG5_127739
Babesia bovis	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Onchocerca volvulus		Get druggable targets OG5_127055	All targets in OG5_127055
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	Get druggable targets OG5_127739	All targets in OG5_127739
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Leishmania mexicana	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Cryptosporidium hominis	ubiquitin-conjugating enzyme	Get druggable targets OG5_127739	All targets in OG5_127739
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma congolense	ubiquitin-protein ligase, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Schistosoma japonicum	ko:K01187 alpha-glucosidase [EC3.2.1.20], putative	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	ubiquitin conjugating enzyme	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma brucei gambiense	ubiquitin-conjugating enzyme e2, putative,ubiquitin carrier protein, putative,ubiquitin-protein ligase, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	Get druggable targets OG5_127739	All targets in OG5_127739
Neospora caninum	Ubiquitin carrier protein (EC 6.3.2.-), related	Get druggable targets OG5_127739	All targets in OG5_127739
Candida albicans	post-replication repair	Get druggable targets OG5_127739	All targets in OG5_127739
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Plasmodium berghei	ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Plasmodium knowlesi	ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Trypanosoma brucei	ubiquitin-protein ligase, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Leishmania braziliensis	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Cryptosporidium parvum	ubiquitin-conjugating enzyme	Get druggable targets OG5_127739	All targets in OG5_127739
Theileria parva	ubiquitin-protein ligase, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Schistosoma mansoni	ubiquitin conjugating enzyme 13	Get druggable targets OG5_127739	All targets in OG5_127739
Echinococcus granulosus	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Leishmania infantum	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Plasmodium falciparum	ubiquitin-conjugating enzyme E2, putative	_UBC13, UbcH-ben, UbcH13	152 aa	153 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0046	0.0085	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0329	0.0329
Echinococcus multilocularis	PAK box P21 Rho binding	0.0054	0.0222	0.0198
Trichomonas vaginalis	conserved hypothetical protein	0.0053	0.0204	0.8995
Loa Loa (eye worm)	hypothetical protein	0.006	0.0329	0.0329
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.0204	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0204	0.0204
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0054	0.0222	0.0198
Echinococcus granulosus	lysosomal alpha glucosidase	0.0197	0.2683	0.292
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0046	0.0085	0.0046
Echinococcus granulosus	PAK box P21 Rho binding	0.0053	0.0204	0.0178
Brugia malayi	Protein kinase domain	0.0054	0.0222	0.0222
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.0053	0.0204	0.0725
Brugia malayi	P21-Rho-binding domain containing protein	0.0053	0.0204	0.0204
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0046	0.0085	0.0301
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0197	0.2683	0.2683
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0046	0.0085	1
Entamoeba histolytica	protein kinase, putative	0.0054	0.0222	1
Schistosoma mansoni	alpha-glucosidase	0.0169	0.2211	0.7842
Trichomonas vaginalis	STE family protein kinase	0.0054	0.0222	1
Trichomonas vaginalis	STE family protein kinase	0.0054	0.0222	1
Trichomonas vaginalis	STE family protein kinase	0.0054	0.0222	1
Entamoeba histolytica	hypothetical protein	0.0053	0.0204	0.8995
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0054	0.0222	0.0198
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.2683	0.292
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0046	0.0085	0.2319
Giardia lamblia	Kinase, STE STE20	0.0054	0.0222	0.5
Entamoeba histolytica	protein kinase, putative	0.0054	0.0222	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0046	0.0085	0.0085
Brugia malayi	P21-Rho-binding domain containing protein	0.0053	0.0204	0.0204
Entamoeba histolytica	protein kinase, putative	0.0054	0.0222	1
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0046	0.0085	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0044	0.0043	0.0043
Schistosoma mansoni	alpha-glucosidase	0.0169	0.2211	0.7842
Schistosoma mansoni	protein kinase	0.0054	0.0222	0.0789
Schistosoma mansoni	tyrosine kinase	0.0053	0.0204	0.0725
Schistosoma mansoni	protein kinase	0.0054	0.0222	0.0789
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0046	0.0085	0.2319
Schistosoma mansoni	protein kinase	0.0053	0.0204	0.0725
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0046	0.0085	1
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0046	0.0085	0.0085
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0046	0.0085	1
Echinococcus multilocularis	neural Wiskott Aldrich syndrome protein	0.0053	0.0204	0.0178
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0329	0.0329
Echinococcus multilocularis	PAK box P21 Rho binding	0.0053	0.0204	0.0178
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0046	0.0085	0.5
Schistosoma mansoni	alpha glucosidase	0.0044	0.0043	0.0153
Schistosoma mansoni	hypothetical protein	0.0053	0.0204	0.0725
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0329	0.0329
Schistosoma mansoni	hypothetical protein	0.0053	0.0204	0.0725
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0046	0.0085	0.5
Brugia malayi	WH1 domain containing protein	0.0053	0.0204	0.0204
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0046	0.0085	0.2319
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0046	0.0085	0.0085
Echinococcus granulosus	geminin	0.0205	0.2819	0.307
Schistosoma mansoni	protein kinase	0.0054	0.0222	0.0789
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0054	0.0222	0.0198
Entamoeba histolytica	hypothetical protein	0.0053	0.0204	0.8995
Echinococcus granulosus	3'partial\|serine:threonine protein kinase PAK 2	0.0053	0.0204	0.0178
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0044	0.0043	0.0043
Entamoeba histolytica	p21-activated kinase	0.0054	0.0222	1
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0568	0.9086	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2819	1
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0054	0.0222	0.0198
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	0.0621	1	1
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0046	0.0085	0.0085
Echinococcus granulosus	neural Wiskott Aldrich syndrome protein	0.0053	0.0204	0.0178
Trichomonas vaginalis	STE family protein kinase	0.0054	0.0222	1
Entamoeba histolytica	protein kinase, putative	0.0054	0.0222	1
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0046	0.0085	0.0046
Onchocerca volvulus		0.0114	0.1253	0.5
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.2683	0.292
Trichomonas vaginalis	STE family protein kinase	0.0054	0.0222	1
Schistosoma mansoni	hypothetical protein	0.0053	0.0204	0.0725
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0054	0.0222	0.0198
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0054	0.0222	0.0198
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.0053	0.0204	0.0204
Echinococcus multilocularis	geminin	0.0205	0.2819	0.307
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0197	0.2683	0.2683
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0568	0.9086	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2819	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.524 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]	ChEMBL.	No reference
IC50 (functional)	= 6.146 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]	ChEMBL.	No reference
IC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]	ChEMBL.	No reference
IC50 (functional)	26.839 uM	PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.4467 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 0.5623 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 0.8913 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 0.8913 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	1.4716 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	1.4716 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1466441

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 1313214