TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 283.261 | Formula: C10H9N3O5S
H donors: 0 H acceptors: 5 LogP: 1.34 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1ccc(c2c1non2)SCCC(=O)OC
InChi: 1S/C10H9N3O5S/c1-17-8(14)4-5-19-7-3-2-6(13(15)16)9-10(7)12-18-11-9/h2-3H,4-5H2,1H3
InChiKey: LXXBMXMHSHQAJL-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glutathione S-transferase pi 1	Starlite/ChEMBL	References
Homo sapiens	glutathione S-transferase mu 2 (muscle)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	GST class-mu	Get druggable targets OG5_128539	All targets in OG5_128539
Brugia malayi	glutathione transferase	Get druggable targets OG5_138481	All targets in OG5_138481
Echinococcus granulosus	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus multilocularis	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus multilocularis	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Schistosoma japonicum	ko:K00799 glutathione S-transferase [EC2.5.1.18], putative	Get druggable targets OG5_128539	All targets in OG5_128539
Plasmodium falciparum	glutathione S-transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus multilocularis	glutathione s transferase mu	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus granulosus	glutathione s transferase mu	Get druggable targets OG5_128539	All targets in OG5_128539
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_138481	All targets in OG5_138481
Echinococcus granulosus	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus multilocularis	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus multilocularis	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus multilocularis	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Schistosoma mansoni	glutathione-S-transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus granulosus	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus multilocularis	glutathione S-transferase	Get druggable targets OG5_128539	All targets in OG5_128539
Echinococcus multilocularis	glutathione S transferase	Get druggable targets OG5_128539	All targets in OG5_128539

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	glutathione S transferase Mu 1	glutathione S-transferase mu 2 (muscle)	218 aa	215 aa	42.3 %
Plasmodium falciparum	glutathione S-transferase	glutathione S-transferase pi 1	210 aa	200 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0067	0.0432	0.1487
Echinococcus multilocularis	glutathione S transferase	0.0068	0.0468	0.0518
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0076	0.0686	0.0758
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0067	0.0432	0.1487
Echinococcus multilocularis		0.0067	0.0432	0.0478
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0067	0.0432	1
Echinococcus granulosus	glutathione S transferase	0.0068	0.0468	0.0518
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0076	0.0686	0.0758
Echinococcus granulosus	hyperpolarization activated cyclic	0.0076	0.0686	0.0758
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0386	0.9043	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.5086	0.5625
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0067	0.0432	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0076	0.0686	0.082
Loa Loa (eye worm)	hypothetical protein	0.0335	0.7667	0.8478
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0067	0.0432	1
Echinococcus multilocularis	glutathione S transferase	0.0093	0.1129	0.1249
Schistosoma mansoni	cytochrome P450	0.0067	0.0432	0.0432
Plasmodium vivax	rap guanine nucleotide exchange factor, putative	0.0051	0	0.5
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0067	0.0432	0.1487
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0067	0.0432	0.1487
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0067	0.0432	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0067	0.0432	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0076	0.0686	0.0686
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0067	0.0432	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0067	0.0432	0.0478
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0067	0.0432	1
Echinococcus granulosus	glutathione s transferase mu	0.0093	0.1129	0.1249
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0067	0.0432	0.1487
Echinococcus multilocularis	glutathione S transferase	0.0078	0.0737	0.0815
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0067	0.0432	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0076	0.0686	0.0758
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0076	0.0686	0.0758
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0067	0.0432	0.1487
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0067	0.0432	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.036	0.8357	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0112	0.1643	0.1816
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0076	0.0686	0.0758
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0067	0.0432	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0076	0.0686	0.082
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0076	0.0686	0.0758
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0386	0.9043	1
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0067	0.0432	0.1487
Brugia malayi	Cytochrome P450 family protein	0.0159	0.2907	0.3214
Giardia lamblia	CAMP-dependent protein kinase regulatory chain	0.0051	0	0.5
Echinococcus granulosus	glutathione S transferase	0.0068	0.0468	0.0518
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0076	0.0686	0.0758
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0067	0.0432	1
Brugia malayi	Cytochrome P450 family protein	0.0067	0.0432	0.0478
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0159	0.2907	1
Schistosoma mansoni	voltage-gated potassium channel	0.0112	0.1643	0.1643
Echinococcus multilocularis	voltage gated potassium channel	0.0112	0.1643	0.1816
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0067	0.0432	0.1487
Echinococcus granulosus	hyperpolarization activated cyclic	0.0076	0.0686	0.0758
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0076	0.0686	0.0758
Treponema pallidum	cyclic nucleotide binding protein	0.0051	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0159	0.2907	1
Brugia malayi	cytochrome P450	0.0067	0.0432	0.0478
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0067	0.0432	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0112	0.1643	0.1816
Loa Loa (eye worm)	cytochrome P450	0.0067	0.0432	0.0478
Brugia malayi	glutathione transferase	0.0239	0.5086	0.5625
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0067	0.0432	0.1487
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0076	0.0686	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1099	0.1215
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0067	0.0432	0.1487
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0067	0.0432	0.1487
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1643	0.1816
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0067	0.0432	1
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0067	0.0432	0.1487
Echinococcus granulosus	glutathione S transferase	0.0093	0.1129	0.1249
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0067	0.0432	0.1487
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0067	0.0432	0.1487
Echinococcus granulosus	cytochrome P450 2K1	0.0067	0.0432	0.0478
Echinococcus multilocularis	glutathione S transferase	0.0068	0.0468	0.0518
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0067	0.0432	0.1487
Schistosoma mansoni	voltage-gated potassium channel	0.0076	0.0686	0.0686
Treponema pallidum	cyclic nucleotide binding protein	0.0051	0	0.5
Treponema pallidum	catabolite gene activator (Crp)	0.0051	0	0.5
Treponema pallidum	catabolite gene activator	0.0051	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0159	0.2907	0.3214
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0067	0.0432	1
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0067	0.0432	0.1487
Echinococcus multilocularis	glutathione S transferase	0.0078	0.0737	0.0815
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0051	0	0.5
Echinococcus multilocularis	glutathione s transferase mu	0.0093	0.1129	0.1249
Onchocerca volvulus		0.0051	0	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0067	0.0432	1
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0067	0.0432	0.1487
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0076	0.0686	0.0686
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0051	0	0.5
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0067	0.0432	0.1487
Loa Loa (eye worm)	cytochrome P450 family protein	0.0159	0.2907	0.3214
Plasmodium falciparum	glutathione S-transferase	0.0093	0.1129	1
Schistosoma mansoni	voltage-gated potassium channel	0.0421	1	1
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0067	0.0432	0.1487
Brugia malayi	Cytochrome P450 family protein	0.0067	0.0432	0.0478
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0067	0.0432	0.1487
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0067	0.0432	1
Trypanosoma brucei	cytochrome P450, putative	0.0159	0.2907	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0112	0.1643	0.1816
Schistosoma mansoni	voltage-gated potassium channel	0.0112	0.1643	0.1643
Echinococcus granulosus	voltage gated potassium channel	0.0112	0.1643	0.1816
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0067	0.0432	0.1487
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.036	0.8357	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0067	0.0432	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0076	0.0686	0.0758
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0076	0.0686	0.0758
Loa Loa (eye worm)	cytochrome P450 family protein	0.0159	0.2907	0.3214
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0067	0.0432	0.1487
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0067	0.0432	1
Mycobacterium leprae	putative cytochrome p450	0.0067	0.0432	1
Schistosoma mansoni	GST class-mu	0.0093	0.1129	0.1129
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0067	0.0432	0.1487
Echinococcus multilocularis	glutathione S-transferase	0.0093	0.1129	0.1249
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0076	0.0686	0.0758
Leishmania major	cytochrome p450-like protein	0.0159	0.2907	1
Mycobacterium leprae	Conserved hypothetical protein	0.0067	0.0432	1
Loa Loa (eye worm)	CYP4Cod1	0.0159	0.2907	0.3214
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0386	0.9043	1
Echinococcus multilocularis	glutathione S transferase	0.0093	0.1129	0.1249
Leishmania major	cytochrome p450-like protein	0.0067	0.0432	0.1487
Schistosoma mansoni	glutathione-S-transferase	0.0093	0.1129	0.1129
Schistosoma mansoni	voltage-gated potassium channel	0.0061	0.0267	0.0267
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0067	0.0432	1
Plasmodium vivax	CAMP-dependent protein kinase regulatory subunit, putative	0.0051	0	0.5
Schistosoma mansoni	60S ribosomal protein L21	0.0061	0.0267	0.0267
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0076	0.0686	0.0686
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0067	0.0432	0.1487
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0076	0.0686	0.0686
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0067	0.0432	0.1487
Trypanosoma cruzi	cytochrome P450, putative	0.0159	0.2907	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0686	0.0758
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0067	0.0432	1
Onchocerca volvulus		0.0051	0	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0386	0.9043	1
Schistosoma mansoni	hypothetical protein	0.0067	0.0432	0.0432
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0076	0.0686	0.0686
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0067	0.0432	1
Leishmania major	cytochrome p450-like protein	0.0067	0.0432	0.1487

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.03 uM	Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method	ChEMBL.	25462236
IC50 (binding)	= 1.7 uM	Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method	ChEMBL.	25462236

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: CHEMBL3360524

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 954626