TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 300.374 | Formula: C13H20N2O4S
H donors: 3 H acceptors: 3 LogP: 0.18 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C=CC[C@@H]([C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O)O)N1CCC1)O
InChi: 1S/C13H20N2O4S/c1-2-4-7(16)11-10(18)9(17)8-12(19-11)20-13(14-8)15-5-3-6-15/h2,7-12,16-18H,1,3-6H2/t7-,8+,9+,10-,11+,12+/m0/s1
InChiKey: DGJIGTTXOAJPHX-IFGRULIISA-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	meningioma expressed antigen 5 (hyaluronidase)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	Get druggable targets OG5_131612	All targets in OG5_131612
Brugia malayi	Hyaluronidase family protein	Get druggable targets OG5_131612	All targets in OG5_131612
Schistosoma mansoni	Hyaluronidase	Get druggable targets OG5_131612	All targets in OG5_131612
Echinococcus multilocularis	bifunctional protein NCOAT	Get druggable targets OG5_131612	All targets in OG5_131612
Schistosoma japonicum	ko:K01262 X-Pro aminopeptidase [EC3.4.11.9], putative	Get druggable targets OG5_131612	All targets in OG5_131612
Schistosoma japonicum	ko:K01197 hyaluronoglucosaminidase [EC3.2.1.35], putative	Get druggable targets OG5_131612	All targets in OG5_131612
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131612	All targets in OG5_131612
Schistosoma japonicum	Bifunctional protein NCOAT, putative	Get druggable targets OG5_131612	All targets in OG5_131612
Echinococcus granulosus	bifunctional protein NCOAT	Get druggable targets OG5_131612	All targets in OG5_131612
Loa Loa (eye worm)	hyaluronidase	Get druggable targets OG5_131612	All targets in OG5_131612

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
Brugia malayi	Smad1	0.0027	0.0034	0.0014
Brugia malayi	hypothetical protein	0.0079	0.1478	0.1462
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0271	0.0252
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0032	0.0173	0.0169
Echinococcus multilocularis	jumonji domain containing protein	0.0044	0.0512	0.0582
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0173	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0079	0.1457	0.173
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0112	0.2358	0.2343
Plasmodium falciparum	phd finger protein, putative	0.0032	0.0173	1
Entamoeba histolytica	hypothetical protein	0.0079	0.1457	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0173	0.0153
Schistosoma mansoni	hypothetical protein	0.0035	0.0271	0.0288
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0079	0.1457	0.173
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0019	1
Schistosoma mansoni	hypothetical protein	0.0175	0.4109	0.4952
Loa Loa (eye worm)	MH1 domain-containing protein	0.0027	0.0034	0.0014
Loa Loa (eye worm)	PHD-finger family protein	0.0032	0.0173	0.0153
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.0327	0.8262	1
Brugia malayi	MH2 domain containing protein	0.0027	0.0034	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0793	0.0775
Schistosoma mansoni	hypothetical protein	0.0035	0.0271	0.0288
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0271	0.0288
Schistosoma mansoni	hypothetical protein	0.0035	0.0271	0.0288
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0032	0.0173	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0139	0.311	0.3097
Brugia malayi	jmjC domain containing protein	0.0104	0.2147	0.2132
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.0355	0.0391
Echinococcus multilocularis	geminin	0.0175	0.4109	0.4952
Entamoeba histolytica	hypothetical protein	0.0079	0.1457	1
Onchocerca volvulus	Alhambra homolog	0.0032	0.0173	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0355	0.0391
Schistosoma mansoni	hypothetical protein	0.0035	0.0271	0.0288
Schistosoma mansoni	jumonji domain containing protein	0.0082	0.1563	0.1858
Brugia malayi	hypothetical protein	0.0079	0.1457	0.144
Echinococcus granulosus	peregrin	0.0032	0.0173	0.0169
Schistosoma mansoni	tsg101-related	0.0054	0.0783	0.0911
Entamoeba histolytica	hypothetical protein	0.0079	0.1457	1
Echinococcus multilocularis	peregrin	0.0032	0.0173	0.0169
Brugia malayi	MH1 domain containing protein	0.0027	0.0034	0.0014
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0271	0.0288
Schistosoma mansoni	tsg101-related	0.0066	0.1115	0.1314
Loa Loa (eye worm)	MH2 domain-containing protein	0.0391	1	1
Schistosoma mansoni	tsg101-related	0.0066	0.1115	0.1314
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0271	0.0252
Echinococcus multilocularis	lysine specific demethylase 5A	0.0038	0.0355	0.0391
Echinococcus granulosus	PHD finger protein rhinoceros	0.0032	0.0173	0.0169
Loa Loa (eye worm)	jmjC domain-containing protein	0.0065	0.1097	0.1079
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0104	0.2147	0.2568
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0019	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0032	0.0173	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0019	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0104	0.2147	0.2568
Giardia lamblia	PHD finger protein 15	0.0032	0.0173	0.5
Schistosoma mansoni	hypothetical protein	0.0175	0.4109	0.4952
Entamoeba histolytica	hypothetical protein	0.0079	0.1457	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0271	0.0288
Echinococcus multilocularis	bifunctional protein NCOAT	0.0327	0.8262	1
Echinococcus granulosus	tumor susceptibility gene 101 protein	0.0079	0.1478	0.1756
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2358	0.2343
Brugia malayi	jmjC domain containing protein	0.0038	0.0355	0.0336
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0355	0.0391
Brugia malayi	Bromodomain containing protein	0.0032	0.0173	0.0153
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0271	0.0252
Brugia malayi	MH1 domain containing protein	0.0027	0.0034	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0079	0.1478	0.1462
Toxoplasma gondii	PHD-finger domain-containing protein	0.0032	0.0173	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0271	0.0252
Brugia malayi	Hyaluronidase family protein	0.0327	0.8262	0.8259
Loa Loa (eye worm)	transcription factor SMAD2	0.0391	1	1
Schistosoma mansoni	Hyaluronidase	0.0327	0.8262	1
Echinococcus granulosus	GPCR family 2	0.0035	0.0271	0.0288
Schistosoma mansoni	transcription factor LCR-F1	0.0079	0.1457	0.173
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0112	0.2358	0.2343
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0112	0.2358	0.2343
Echinococcus granulosus	geminin	0.0175	0.4109	0.4952
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.0355	0.0336
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0271	0.0288
Schistosoma mansoni	hypothetical protein	0.0076	0.1392	0.1651
Loa Loa (eye worm)	Smad1	0.0027	0.0034	0.0014
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0019	1
Echinococcus granulosus	bifunctional protein NCOAT	0.0327	0.8262	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.1392	0.1375
Trichomonas vaginalis	hypothetical protein	0.0039	0.0364	0.5
Schistosoma mansoni	hypothetical protein	0.0032	0.0173	0.0169
Echinococcus granulosus	jumonji domain containing protein	0.0044	0.0512	0.0582
Loa Loa (eye worm)	MH2 domain-containing protein	0.0027	0.0034	0.0014
Schistosoma mansoni	hypothetical protein	0.0079	0.1457	0.173
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1392	0.1375
Loa Loa (eye worm)	hyaluronidase	0.0327	0.8262	0.8259
Brugia malayi	MH2 domain containing protein	0.0027	0.0034	0.0014
Echinococcus multilocularis	tumor susceptibility gene 101 protein	0.0079	0.1478	0.1756
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0271	0.0288
Brugia malayi	PHD-finger family protein	0.0032	0.0173	0.0153

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5.84 nM	BindingDB_Patents: Inhibition Assay. Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acetyl-ß-D-glucosaminide dihydrate (Sigma M2133) dissolved in ddH2O, as a substrate. The amount of purified human O-GlcNAcase enzyme used in the reaction is 0.7 nM. Test compound of varying concentrations is added to the enzyme prior to initiation of the reaction. The reaction is performed at room temperature in a 96-well plate and is initiated with the addition of substrate. The production of fluorescent product is measured every 60 sec for 45 min with a Tecan Infinite M200 plate-reader with excitation at 355 nM and emission detected at 460 nM, with 4-Methylumbelliferone (Sigma M1381) used to produce a standard curve. The slope of product production is determined for each concentration of compound tested and plotted, using standard curve fitting algorithms for sigmoidal dose response curves.	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: CHEMBL3647378

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 1991219