TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 347.452 | Formula: C17H17NO3S2
H donors: 1 H acceptors: 3 LogP: 4.97 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: S=C1S/C(=C\C2CCCCC2)/C(=O)N1c1cccc(c1)C(=O)O
InChi: 1S/C17H17NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h4,7-11H,1-3,5-6H2,(H,20,21)/b14-9-
InChiKey: HOADRJRBKTWDSI-ZROIWOOFSA-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	dual specificity phosphatase 22	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Dual specificity protein phosphatase 22-A, putative	Get druggable targets OG5_131563	All targets in OG5_131563
Brugia malayi	Dual specificity phosphatase, catalytic domain containing protein	Get druggable targets OG5_131563	All targets in OG5_131563
Schistosoma japonicum	IPR000340,Dual specificity protein phosphatase,domain-containing	Get druggable targets OG5_131563	All targets in OG5_131563
Schistosoma mansoni	dual specificity protein phosphatase	Get druggable targets OG5_131563	All targets in OG5_131563
Onchocerca volvulus		Get druggable targets OG5_131563	All targets in OG5_131563
Echinococcus granulosus	dual specificity protein phosphatase	Get druggable targets OG5_131563	All targets in OG5_131563
Loa Loa (eye worm)	dual specificity phosphatase	Get druggable targets OG5_131563	All targets in OG5_131563
Giardia lamblia	Dual specificity phosphatase, catalytic	Get druggable targets OG5_131563	All targets in OG5_131563
Echinococcus multilocularis	dual specificity protein phosphatase	Get druggable targets OG5_131563	All targets in OG5_131563

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Dual specificity phosphatase, catalytic domain containing protein	dual specificity phosphatase 22	205 aa	175 aa	31.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	troponin I	0.0103	0.1733	0.4978
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1068	0.3067
Brugia malayi	hypothetical protein	0.0067	0.1068	0.3067
Brugia malayi	jmjC domain containing protein	0.0095	0.1575	0.4523
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1733	0.4978
Echinococcus multilocularis	caspase 3	0.0072	0.1158	0.2557
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0569	0.067
Trichomonas vaginalis	hypothetical protein	0.0033	0.043	0.2685
Echinococcus granulosus	caspase 2	0.0085	0.1391	0.3303
Echinococcus multilocularis	caspase	0.0116	0.1968	0.5153
Echinococcus granulosus	apoptotic protease activating factor 1	0.0041	0.058	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1391	0.3994
Schistosoma mansoni	tsg101-related	0.0046	0.067	0.1925
Plasmodium falciparum	phd finger protein, putative	0.0029	0.036	0.5655
Onchocerca volvulus	Troponin T, skeletal muscle homolog	0.0061	0.0957	0.1914
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.036	0.1033
Echinococcus granulosus	oncosphere protein Tso22e	0.0128	0.2192	0.5869
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0636	0.4073
Brugia malayi	jmjC domain containing protein	0.0035	0.0472	0.1356
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.1575	0.3893
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0044	0.0636	0.678
Echinococcus granulosus	caspase 3	0.0072	0.1158	0.2557
Loa Loa (eye worm)	hypothetical protein	0.0029	0.036	0.1033
Plasmodium falciparum	metacaspase-like protein	0.0044	0.0636	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0472	0.1356
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0116	0.1968	0.5153
Loa Loa (eye worm)	troponin I	0.0103	0.1733	0.4978
Plasmodium vivax	metacaspase 1, putative	0.0044	0.0636	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0938	0.5544
Brugia malayi	Bromodomain containing protein	0.0029	0.036	0.1033
Schistosoma mansoni	kinase	0.0046	0.0683	0.1962
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1513	1
Loa Loa (eye worm)	dual specificity phosphatase	0.0198	0.3481	1
Brugia malayi	MH2 domain containing protein	0.0118	0.2013	0.5781
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0938	0.2694
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.1513	1
Giardia lamblia	Kinase, PLK	0.0091	0.1513	0.3694
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0569	0.067
Echinococcus multilocularis	troponin i	0.0103	0.1733	0.4399
Brugia malayi	Troponin T	0.0061	0.0957	0.2749
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0044	0.0636	0.1826
Schistosoma mansoni	caspase-7 (C14 family)	0.0116	0.1968	0.5653
Schistosoma mansoni	troponin I	0.0103	0.1733	0.4978
Trypanosoma cruzi	metacaspase 5, putative	0.0044	0.0636	0.4073
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.036	0.3834
Trypanosoma brucei	polo-like protein kinase	0.0091	0.1513	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0472	0.1356
Loa Loa (eye worm)	hypothetical protein	0.0041	0.058	0.1667
Leishmania major	metacaspase, putative	0.0044	0.0636	0.3203
Echinococcus granulosus	caspase 8	0.0044	0.0636	0.0885
Brugia malayi	Troponin T	0.0061	0.0957	0.2749
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0044	0.0636	0.678
Brugia malayi	hypothetical protein	0.0146	0.2524	0.7252
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.0636	1
Trypanosoma cruzi	metacaspase, putative	0.0044	0.0636	0.4073
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1513	1
Brugia malayi	PHD-finger family protein	0.0029	0.036	0.1033
Mycobacterium tuberculosis	UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme)	0.055	1	1
Brugia malayi	Dual specificity phosphatase, catalytic domain containing protein	0.0198	0.3481	1
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1513	1
Echinococcus granulosus	dual specificity protein phosphatase	0.0198	0.3481	1
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.036	0.5655
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1513	1
Onchocerca volvulus		0.0198	0.3481	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0938	0.2694
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.1575	0.3893
Onchocerca volvulus	Troponin I homolog	0.0103	0.1733	0.4399
Onchocerca volvulus		0.0041	0.058	0.0707
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.2013	0.5781
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Echinococcus multilocularis	caspase 8	0.0044	0.0636	0.0885
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0091	0.1513	0.3694
Schistosoma mansoni	hypothetical protein	0.0041	0.058	0.1667
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0636	0.4073
Echinococcus granulosus	caspase	0.0116	0.1968	0.5153
Schistosoma mansoni	jumonji domain containing protein	0.0075	0.1215	0.3491
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0044	0.0636	0.1826
Schistosoma mansoni	caspase-3 (C14 family)	0.0116	0.1968	0.5653
Trypanosoma cruzi	metacaspase 5, putative	0.0044	0.0636	0.4073
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0091	0.1513	0.3694
Schistosoma mansoni	troponin I	0.0103	0.1733	0.4978
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1733	0.4978
Echinococcus multilocularis	dual specificity protein phosphatase	0.0198	0.3481	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0091	0.1513	0.4345
Brugia malayi	hypothetical protein	0.0041	0.058	0.1667
Schistosoma mansoni	troponin t invertebrate	0.0128	0.2192	0.6295
Trichomonas vaginalis	CAMK family protein kinase	0.0045	0.0661	0.4241
Trypanosoma brucei	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.0011	0.0033	0.0219
Trypanosoma brucei	Vps23 core domain containing protein, putative	0.0021	0.0223	0.1472
Schistosoma mansoni	hypothetical protein	0.0103	0.1733	0.4978
Brugia malayi	hypothetical protein	0.0061	0.0957	0.2749
Schistosoma mansoni	dual specificity protein phosphatase	0.0198	0.3481	1
Trypanosoma brucei	metacaspase MCA2	0.0044	0.0636	0.4203
Schistosoma mansoni	tsg101-related	0.0056	0.086	0.247
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Schistosoma mansoni	hypothetical protein	0.0029	0.036	0.1033
Trichomonas vaginalis	CAMK family protein kinase	0.0045	0.0661	0.4241
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0636	0.1826
Schistosoma mansoni	troponin I	0.0103	0.1733	0.4978
Echinococcus multilocularis	caspase 2	0.0085	0.1391	0.3303
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.036	0.3834
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0472	0.036
Schistosoma mansoni	tsg101-related	0.0056	0.086	0.247
Loa Loa (eye worm)	hypothetical protein	0.005	0.0741	0.2129
Trypanosoma cruzi	metacaspase, putative	0.0044	0.0636	0.4073
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0636	0.4073
Schistosoma mansoni	caspase-7 (C14 family)	0.0085	0.1391	0.3994
Onchocerca volvulus	Cell death protein 3 homolog	0.0085	0.1391	0.3303
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0636	0.4073
Echinococcus granulosus	troponin i	0.0103	0.1733	0.4399
Loa Loa (eye worm)	hypothetical protein	0.0146	0.2524	0.7252
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0472	0.1356
Brugia malayi	serine/threonine-protein kinase plk-2	0.0091	0.1513	0.4345
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0091	0.1513	1
Giardia lamblia	Dual specificity phosphatase, catalytic	0.0198	0.3481	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0938	0.1852
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1513	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0928	0.2666
Trypanosoma brucei	Metacaspase-4	0.0044	0.0636	0.4203
Entamoeba histolytica	tumor susceptibility gene 101 protein, putative	0.0046	0.067	0.4306
Trypanosoma brucei	metacaspase	0.0044	0.0636	0.4203
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0091	0.1513	0.3694
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0938	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0472	0.036
Echinococcus multilocularis	oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22	0.0128	0.2192	0.5869
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.1513	1
Brugia malayi	Troponin family protein	0.0103	0.1733	0.4978
Onchocerca volvulus		0.0146	0.2524	0.6935
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Echinococcus granulosus	tumor susceptibility gene 101 protein	0.0067	0.1068	0.2268
Loa Loa (eye worm)	troponin	0.0061	0.0957	0.2749
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0957	0.2749
Echinococcus multilocularis	tumor susceptibility gene 101 protein	0.0067	0.1068	0.2268
Brugia malayi	Troponin I	0.0103	0.1733	0.4978
Loa Loa (eye worm)	troponin T	0.0061	0.0957	0.2749
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Trypanosoma brucei	metacaspase MCA3	0.0044	0.0636	0.4203
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1513	1
Mycobacterium ulcerans	UDP-galactopyranose mutase Glf	0.055	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0938	0.1852
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0116	0.1968	0.5153
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0636	0.4073
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0044	0.0636	0.678
Trypanosoma brucei	metacaspase 5, putative	0.0044	0.0636	0.4203
Trypanosoma cruzi	metacaspase, putative	0.0044	0.0636	0.4073
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Brugia malayi	Troponin T	0.0061	0.0957	0.2749
Brugia malayi	Cell death protein 3 precursor	0.0085	0.1391	0.3994
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0636	0.4073
Trypanosoma cruzi	Vps23 core domain containing protein, putative	0.0021	0.0223	0.1281
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.036	0.1033
Trypanosoma cruzi	metacaspase, putative	0.0044	0.0636	0.4073
Plasmodium falciparum	metacaspase 1	0.0044	0.0636	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.2013	0.5781
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1513	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0091	0.1513	1
Onchocerca volvulus	Troponin T, skeletal muscle homolog	0.0128	0.2192	0.5869
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0041	0.058	0.0707
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.0636	0.4073
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.1513	0.4345

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.3 uM	Inhibition of JNK-stimulating phosphatase-1 (JSP-1)	ChEMBL.	15961311
IC50 (binding)	= 7.3 uM	Inhibition of JNK-stimulating phosphatase-1 (JSP-1)	ChEMBL.	15961311
IC50 (binding)	> 200 uM	In vitro inhibitory concentration against VH1-related (VHR) phosphatase	ChEMBL.	15961311
IC50 (binding)	> 200 uM	In vitro inhibitory concentration against VH1-related (VHR) phosphatase	ChEMBL.	15961311

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: CHEMBL360332

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 319321