TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.392 | Formula: C19H15NO3S
H donors: 0 H acceptors: 3 LogP: 4.28 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCS(=O)(=O)c1ccc2c(c1)nc(o2)c1ccc2c(c1)cccc2
InChi: 1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3
InChiKey: KSGCNXAZROJSNW-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

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
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.01	0.0184	0.0824
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0228	0.0591	0.1993
Echinococcus multilocularis	voltage dependent calcium channel	0.0099	0.0182	0.0813
Treponema pallidum	DNA topoisomerase I (topA)	0.0228	0.0591	0.0414
Trypanosoma brucei	developmentally regulated phosphoprotein	0.01	0.0184	0.0223
Brugia malayi	DNA topoisomerase III beta-1	0.0228	0.0591	0.1993
Trypanosoma cruzi	heat shock protein 85, putative	0.01	0.0184	0.0223
Loa Loa (eye worm)	TOPoisomerase family member	0.0745	0.2234	1
Leishmania major	DNA topoisomerase III, putative	0.0228	0.0591	0.0734
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.1098	0.3355	1
Brugia malayi	Endoplasmin precursor	0.01	0.0184	0.0013
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0517	0.151	0.2563
Brugia malayi	kinase, mitochondrial precursor	0.01	0.0184	0.0013
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0228	0.0591	0.094
Plasmodium vivax	DNA topoisomerase II, putative	0.0745	0.2234	0.2089
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0517	0.151	0.2563
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0745	0.2234	1
Echinococcus granulosus	heat shock protein 90	0.01	0.0184	0.0824
Trypanosoma cruzi	Heat shock protein 83, putative	0.01	0.0184	0.0223
Trypanosoma brucei	heat shock protein, putative	0.01	0.0184	0.0223
Plasmodium falciparum	DNA topoisomerase 2	0.0745	0.2234	0.2089
Trypanosoma cruzi	heat shock protein 85, putative	0.01	0.0184	0.0223
Trypanosoma brucei	heat shock protein, putative	0.01	0.0184	0.0223
Chlamydia trachomatis	DNA topoisomerase I	0.0228	0.0591	0.0414
Echinococcus granulosus	DNA topoisomerase 3 beta 1	0.0228	0.0591	0.2644
Echinococcus multilocularis	heat shock protein	0.01	0.0184	0.0824
Trypanosoma cruzi	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.01	0.0184	0.0223
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.0228	0.0591	0.094
Brugia malayi	heat shock protein 90	0.01	0.0184	0.0013
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0228	0.0591	0.1993
Echinococcus multilocularis	DNA topoisomerase 3 beta 1	0.0228	0.0591	0.2644
Trypanosoma brucei	heat shock protein, putative	0.01	0.0184	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0517	0.151	0.6471
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.1843	0.5723	1
Schistosoma mansoni	pyruvate dehydrogenase	0.01	0.0184	0.0013
Giardia lamblia	DNA topoisomerase III	0.0228	0.0591	0.2347
Loa Loa (eye worm)	heat shock protein 90	0.01	0.0184	0.0013
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0228	0.0591	0.1983
Echinococcus multilocularis	rho GTPase activating protein 20	0.0228	0.0591	0.2644
Trypanosoma brucei	heat shock protein, putative	0.01	0.0184	0.0223
Leishmania major	mitochondrial DNA topoisomerase II	0.1843	0.5723	1
Trypanosoma brucei	heat shock protein, putative	0.01	0.0184	0.0223
Echinococcus granulosus	DNA topoisomerase 3 alpha	0.0228	0.0591	0.2644
Trypanosoma brucei	DNA topoisomerase III, putative	0.0228	0.0591	0.094
Echinococcus granulosus	heat shock protein	0.01	0.0184	0.0824
Schistosoma mansoni	DNA topoisomerase II	0.0745	0.2234	1
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0745	0.2234	0.3701
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.01	0.0184	0.0824
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0228	0.0591	0.0734
Echinococcus granulosus	voltage dependent calcium channel	0.0099	0.0182	0.0813
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0099	0.0182	0.0813
Entamoeba histolytica	DNA topoisomerase II, putative	0.0745	0.2234	1
Leishmania major	DNA topoisomerase ii	0.0517	0.151	0.2393
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.1843	0.5723	1
Plasmodium falciparum	DNA topoisomerase 3, putative	0.0228	0.0591	0.0414
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0745	0.2234	1
Trypanosoma brucei	DNA topoisomerase III, putative	0.0228	0.0591	0.094
Trypanosoma brucei	DNA topoisomerase ii	0.1843	0.5723	1
Trypanosoma brucei	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.01	0.0184	0.0223
Trypanosoma brucei	Heat shock protein 83, putative	0.01	0.0184	0.0223
Schistosoma mansoni	heat shock protein	0.01	0.0184	0.0013
Trypanosoma brucei	heat shock protein 90, putative	0.01	0.0184	0.0223
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0745	0.2234	1
Trypanosoma brucei	heat shock protein, putative	0.01	0.0184	0.0223
Plasmodium vivax	DNA topoisomerase 3, putative	0.0228	0.0591	0.0414
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0228	0.0591	0.094
Echinococcus multilocularis	heat shock protein 90	0.01	0.0184	0.0824
Leishmania major	DNA topoisomerase 1A	0.0228	0.0591	0.0734
Trypanosoma cruzi	heat shock protein 90, putative	0.01	0.0184	0.0223
Echinococcus multilocularis	voltage dependent calcium channel	0.0099	0.0182	0.0813
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0517	0.151	0.2563
Trypanosoma brucei	heat shock protein, putative	0.01	0.0184	0.0223
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0745	0.2234	1
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.01	0.0184	0.0223
Giardia lamblia	DNA topoisomerase III	0.0228	0.0591	0.2347
Trypanosoma brucei	heat shock protein 90, putative	0.01	0.0184	0.0223
Schistosoma mansoni	endoplasmin	0.01	0.0184	0.0013
Wolbachia endosymbiont of Brugia malayi	topoisomerase IA, TopA	0.0228	0.0591	0.0414
Trypanosoma brucei	heat shock protein, putative	0.01	0.0184	0.0223
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0099	0.0182	0.0813
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0099	0.0182	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0517	0.151	0.6471
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0099	0.0182	0.0813
Loa Loa (eye worm)	hypothetical protein	0.01	0.0184	0.0013
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.0228	0.0591	0.094
Loa Loa (eye worm)	DNA topoisomerase III	0.0228	0.0591	0.1993
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0099	0.0182	0.0813
Chlamydia trachomatis	DNA gyrase subunit B	0.2091	0.6511	0.6446
Brugia malayi	DNA topoisomerase III	0.0228	0.0591	0.1993
Trypanosoma cruzi	heat shock protein 90, putative	0.01	0.0184	0.0223
Brugia malayi	GRF zinc finger family protein	0.0228	0.0591	0.1993
Loa Loa (eye worm)	DNA topoisomerase III beta-1	0.0228	0.0591	0.1993
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0517	0.151	0.2563
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.01	0.0184	0.0824
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0228	0.0591	0.1983
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0745	0.2234	1
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0745	0.2234	1
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0099	0.0182	0.0813
Mycobacterium leprae	Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) (	0.0228	0.0591	0.1282
Schistosoma mansoni	heat shock protein	0.01	0.0184	0.0013
Giardia lamblia	DNA topoisomerase II	0.0645	0.1916	1
Trypanosoma cruzi	heat shock protein 85, putative	0.01	0.0184	0.0223
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0745	0.2234	1
Entamoeba histolytica	DNA topoisomerase III, putative	0.0228	0.0591	0.1983
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0745	0.2234	1
Entamoeba histolytica	DNA topoisomerase III, putative	0.0228	0.0591	0.1983
Trypanosoma brucei	DNA topoisomerase IA, putative	0.0228	0.0591	0.094
Brugia malayi	Probable DNA topoisomerase II	0.0745	0.2234	1
Toxoplasma gondii	DNA topoisomerase family protein	0.0228	0.0591	0.0734
Leishmania major	DNA topoisomerase III, putative	0.0228	0.0591	0.0734
Mycobacterium ulcerans	DNA topoisomerase I	0.0228	0.0591	0.0414
Schistosoma mansoni	endoplasmin	0.01	0.0184	0.0013
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0228	0.0591	0.094
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0099	0.0182	0.0813
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.1843	0.5723	1
Loa Loa (eye worm)	endoplasmin	0.01	0.0184	0.0013

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 143 %	Activation of UTRN promoter in mouse H2K cells assessed as upregulation of UTRN production at 10 uM after 72 hrs by RT-PCR analysis	ChEMBL.	21456623
AUC (ADMET)	= 420 ug.hr/ml	AUC in CD1 mouse at 50 mg/kg, ip	ChEMBL.	21456623
Cmax (ADMET)	= 1486 ng/ml	Cmax in CD1 mouse at 50 mg/kg, ip	ChEMBL.	21456623
EC50 (functional)	= 0.91 uM	Activation of UTRN promoter in mouse H2K cells assessed as upregulation of UTRN production after 48 hrs by luciferase reporter linked assay	ChEMBL.	21456623
T1/2 (ADMET)	= 81.5 min	Half life in mouse liver microsomes	ChEMBL.	21456623
Tmax (ADMET)	= 15 min	Tmax in CD1 mouse at 50 mg/kg, ip	ChEMBL.	21456623

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	21456623

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: CHEMBL1773683

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1514972