TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.365 | Formula: C15H17NO4S
H donors: 0 H acceptors: 3 LogP: 2.18 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1cc(sc1/N=C/C1C(=O)CCCC1=O)C
InChi: 1S/C15H17NO4S/c1-3-20-15(19)10-7-9(2)21-14(10)16-8-11-12(17)5-4-6-13(11)18/h7-8,11H,3-6H2,1-2H3/b16-8+
InChiKey: MFUISDMSXAXTOX-LZYBPNLTSA-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	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Human immunodeficiency virus 1	Aberrant vpr protein	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0041	0.0082
Trichomonas vaginalis	conserved hypothetical protein	0.0185	0.0194	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0915	0.1223	0.5
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0915	0.1223	0.331
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0041	0.0082
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0011	0.0029
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.0005	0.0261
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0041	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0915	0.1223	0.3111
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0915	0.1223	0.5
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.2654	0.3671	1
Toxoplasma gondii	SWIRM domain-containing protein	0.0185	0.0194	0.1321
Loa Loa (eye worm)	hypothetical protein	0.2654	0.3671	0.9339
Mycobacterium ulcerans	oxidoreductase	0.0915	0.1223	0.119
Loa Loa (eye worm)	hypothetical protein	0.0185	0.0194	0.0492
Schistosoma mansoni	amine oxidase	0.0915	0.1223	0.331
Echinococcus granulosus	snurportin 1	0.0372	0.0457	0.1218
Schistosoma mansoni	chromobox protein	0.0084	0.0052	0.0111
Trichomonas vaginalis	conserved hypothetical protein	0.0185	0.0194	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0041	0.0105
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0915	0.1223	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0041	0.0105
Echinococcus granulosus	chromobox protein 1	0.0084	0.0052	0.0111
Onchocerca volvulus		0.2838	0.3931	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.6232	0.8711	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.2654	0.3671	1
Giardia lamblia	hypothetical protein	0.0185	0.0194	0.5
Leishmania major	UDP-galactopyranose mutase	0.0915	0.1223	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0915	0.1223	0.331
Mycobacterium ulcerans	monoamine oxidase	0.0915	0.1223	0.119
Echinococcus granulosus	lysine specific histone demethylase 1A	0.2654	0.3671	1
Echinococcus granulosus	SWI:SNF complex subunit SMARCC2	0.0185	0.0194	0.0498
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0915	0.1223	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.0052	0.2691
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.0037	0.007
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.0005	0.0261
Brugia malayi	hypothetical protein	0.0915	0.1223	0.3111
Brugia malayi	SWIRM domain containing protein	0.2838	0.3931	1
Echinococcus multilocularis	snurportin 1	0.0372	0.0457	0.1218
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.1107	0.2994
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0041	0.0082
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0915	0.1223	0.119
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0915	0.1223	0.331
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0011	0.0029
Loa Loa (eye worm)	hypothetical protein	0.2838	0.3931	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.0037	0.007
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0915	0.1223	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.0052	0.2691
Entamoeba histolytica	SWIRM domain protein	0.0185	0.0194	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0041	0.0082
Mycobacterium tuberculosis	Possible oxidoreductase	0.0915	0.1223	0.1367
Brugia malayi	RNA binding protein	0.0076	0.0041	0.0105
Brugia malayi	SWIRM domain containing protein	0.0185	0.0194	0.0492
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.1107	0.2994
Brugia malayi	TAR-binding protein	0.0076	0.0041	0.0105
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0915	0.1223	0.1367
Mycobacterium ulcerans	dehydrogenase	0.0915	0.1223	0.119
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0041	0.0105
Plasmodium falciparum	protoporphyrinogen oxidase	0.0915	0.1223	0.5
Brugia malayi	Heterochromatin protein 1	0.0084	0.0052	0.0132
Entamoeba histolytica	hypothetical protein	0.0185	0.0194	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0915	0.1223	0.5
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0051	0.0005	0.0013
Brugia malayi	amine oxidase, flavin-containing family protein	0.11	0.1483	0.3772
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.0037	0.007
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0041	0.0105
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0041	0.0082
Loa Loa (eye worm)	hypothetical protein	0.2654	0.3671	0.9339
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0915	0.1223	0.5
Entamoeba histolytica	SWIRM domain protein	0.0185	0.0194	0.5
Brugia malayi	RNA, U transporter 1	0.0099	0.0073	0.0186
Echinococcus granulosus	chromobox protein 1	0.0084	0.0052	0.0111
Echinococcus multilocularis	chromobox protein 1	0.0084	0.0052	0.0111
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0915	0.1223	0.5
Loa Loa (eye worm)	hypothetical protein	0.0915	0.1223	0.3111
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0372	0.0457	0.1163
Loa Loa (eye worm)	hypothetical protein	0.11	0.1483	0.3772
Schistosoma mansoni	amine oxidase	0.0915	0.1223	0.331
Schistosoma mansoni	hypothetical protein	0.0372	0.0457	0.1218
Schistosoma mansoni	chromobox protein	0.0084	0.0052	0.0111
Loa Loa (eye worm)	heterochromatin protein 1	0.0084	0.0052	0.0132
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0041	0.0082
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0915	0.1223	0.5
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.1107	0.2994
Toxoplasma gondii	histone lysine-specific demethylase	0.0915	0.1223	1
Plasmodium vivax	hypothetical protein, conserved	0.0915	0.1223	0.5
Echinococcus multilocularis	SWI:SNF complex subunit SMARCC2	0.0185	0.0194	0.0498
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.0037	0.007
Echinococcus multilocularis	chromobox protein 1	0.0084	0.0052	0.0111
Echinococcus multilocularis		0.0915	0.1223	0.331
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.7147	1	1
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0915	0.1223	1
Schistosoma mansoni	SWI/SNF complex-related	0.0185	0.0194	0.0498

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	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: CHEMBL3212020

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1889096