TDR Targets

Basic information

Technical information

TDR Targets ID: 311658
Name: 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6, 7,7a-hexahydro-1H-isoindole-1-carboxylic acid
MW: 313.369 | Formula: C14H19NO5S
H donors: 1 H acceptors: 5 LogP: 1.07 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)SCCC(=O)N1C(C(=O)O)C2C(C1=O)CCCC2
InChi: 1S/C14H19NO5S/c1-8(16)21-7-6-11(17)15-12(14(19)20)9-4-2-3-5-10(9)13(15)18/h9-10,12H,2-7H2,1H3,(H,19,20)
InChiKey: XUUYKNAQJDUCSK-UHFFFAOYSA-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

2-[3-(acetylthio)-1-oxopropyl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
2-(3-ethanoylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
2-[3-(acetylthio)propanoyl]-3-keto-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid

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
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.004	0.0086	0.0086
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0287	0.2008	0.2008
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.004	0.0086	0.0086
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0287	0.2008	0.3557
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0319	0.0319
Trichomonas vaginalis	CMGC family protein kinase	0.007	0.0319	0.1211
Echinococcus multilocularis	snurportin 1	0.0308	0.2173	0.2173
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.007	0.0319	0.0565
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Schistosoma mansoni	voltage-gated potassium channel	0.0058	0.023	0.023
Schistosoma mansoni	voltage-gated potassium channel	0.022	0.1489	0.1489
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0007	0.0007
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0202	0.1345	0.1345
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.004	0.0086	0.0086
Echinococcus granulosus	hyperpolarization activated cyclic	0.004	0.0086	0.0086
Schistosoma mansoni	voltage-gated potassium channel	0.022	0.1489	0.1489
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0086	0.0086
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0157	0.0994	0.0994
Schistosoma mansoni	voltage-gated potassium channel	0.0032	0.0023	0.0023
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.004	0.0086	0.0086
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0202	0.1345	0.1345
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.004	0.0086	0.0086
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.007	0.0319	0.0565
Echinococcus multilocularis	hyperpolarization activated cyclic	0.004	0.0086	0.0086
Trichomonas vaginalis	conserved hypothetical protein	0.0287	0.2008	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.004	0.0086	0.0086
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.1315	1	1
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0287	0.2008	0.3557
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0058	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.1315	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0202	0.1345	0.1345
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.1315	1	1
Echinococcus granulosus	dual specificity protein kinase clk2	0.007	0.0319	0.0319
Trichomonas vaginalis	conserved hypothetical protein	0.0287	0.2008	1
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.004	0.0086	0.0086
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.004	0.0086	0.0086
Echinococcus multilocularis		0.0069	0.0312	0.0312
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.004	0.0086	0.0086
Schistosoma mansoni	lipoxygenase	0.0083	0.042	0.042
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.007	0.0319	0.0565
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.003	0.0007	0.0007
Trypanosoma cruzi	lanosterol synthase, putative	0.0755	0.5646	1
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0287	0.2008	0.2008
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.003	0.0007	0.0007
Schistosoma mansoni	hypothetical protein	0.0308	0.2173	0.2173
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0287	0.2008	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.003	0.0007	0.0007
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0119	0.0697	0.0697
Leishmania major	lanosterol synthase, putative	0.0734	0.5485	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.004	0.0086	0.0086
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Loa Loa (eye worm)	hypothetical protein	0.0175	0.1137	0.1137
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Trypanosoma cruzi	lanosterol synthase, putative	0.0755	0.5646	1
Echinococcus multilocularis	voltage gated potassium channel	0.0058	0.023	0.023
Brugia malayi	Cyclic-nucleotide gated cation channel	0.004	0.0086	0.0086
Brugia malayi	Angiotensin-converting enzyme family protein	0.0749	0.5597	0.5597
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.004	0.0086	0.0086
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.0287	0.2008	0.3557
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0202	0.1345	0.1345
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0157	0.0994	0.0994
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0119	0.0697	0.0697
Schistosoma mansoni	60S ribosomal protein L21	0.0032	0.0023	0.0023
Schistosoma mansoni	protein kinase	0.0157	0.0994	0.0994
Loa Loa (eye worm)	hypothetical protein	0.1315	1	1
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.0485	0.3547	0.5
Brugia malayi	Serine protease Z688.6 precursor	0.0287	0.2008	0.2008
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0287	0.2008	1
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0287	0.2008	1
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0319	0.0319
Echinococcus multilocularis	hyperpolarization activated cyclic	0.004	0.0086	0.0086
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0058	0.023	0.023
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Brugia malayi	Protein kinase domain containing protein	0.007	0.0319	0.0319
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0287	0.2008	0.5
Echinococcus multilocularis	dual specificity protein kinase clk2	0.007	0.0319	0.0319
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.003	0.0007	0.0007
Echinococcus granulosus	voltage gated potassium channel	0.0058	0.023	0.023
Brugia malayi	RNA, U transporter 1	0.0082	0.0414	0.0414
Echinococcus granulosus	snurportin 1	0.0308	0.2173	0.2173
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0188	0.1241	0.6011
Brugia malayi	Protein kinase domain containing protein	0.0157	0.0994	0.0994
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.007	0.0319	0.1587
Schistosoma mansoni	protein kinase	0.003	0.0007	0.0007
Brugia malayi	Serine protease Z688.6 precursor	0.0287	0.2008	0.2008
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.0287	0.2008	0.2008
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0308	0.2173	0.2173
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0312	0.0312
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.0769	0.0769
Plasmodium vivax	serine/threonine kinase-1, putative	0.007	0.0319	1
Loa Loa (eye worm)	hypothetical protein	0.0303	0.2129	0.2129
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0287	0.2008	0.5
Schistosoma mansoni	lipoxygenase	0.0119	0.0697	0.0697
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.004	0.0086	0.0086
Echinococcus granulosus	hyperpolarization activated cyclic	0.004	0.0086	0.0086
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.007	0.0319	0.0319
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0058	0.023	0.023
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.004	0.0086	0.0086
Trypanosoma brucei	lanosterol synthase	0.0755	0.5646	1
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.0287	0.2008	1
Giardia lamblia	Thymus-specific serine protease precursor	0.0287	0.2008	1
Onchocerca volvulus		0.0287	0.2008	0.9431
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.004	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0058	0.023	0.023
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0086	0.0086
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Loa Loa (eye worm)	hypothetical protein	0.1315	1	1
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	0.5597	0.5597
Brugia malayi	hypothetical protein	0.0303	0.2129	0.2129
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0287	0.2008	0.5
Brugia malayi	probable protein kinase	0.003	0.0007	0.0007
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.007	0.0319	0.0565
Plasmodium falciparum	protein serine/threonine kinase-1	0.007	0.0319	1
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0157	0.0994	0.0994
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.007	0.0319	0.0565
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Onchocerca volvulus		0.0303	0.2129	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0188	0.1241	0.6011
Schistosoma mansoni	voltage-gated potassium channel	0.0058	0.023	0.023
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.007	0.0319	0.0565
Giardia lamblia	Serine peptidase, putative	0.0287	0.2008	1
Echinococcus granulosus	hypothetical protein	0.0069	0.0312	0.0312
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0287	0.2008	0.2008
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.1315	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0287	0.2008	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.66 uM	Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.	ChEMBL.	3035180

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

PubChem: 13388645

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 311658