TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.372 | Formula: C18H13F4N3O4S
H donors: 1 H acceptors: 5 LogP: 4.2 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)SCC(c1onc(n1)c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(O)C
InChi: 1S/C18H13F4N3O4S/c1-17(26,9-30-12-5-3-11(19)4-6-12)16-23-15(24-29-16)10-2-7-14(25(27)28)13(8-10)18(20,21)22/h2-8,26H,9H2,1H3
InChiKey: XSFONVROXDBQLI-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	leucine rich repeat containing protein 23	0.0027	0.0014	0.0014
Onchocerca volvulus		0.0027	0.0014	0.04
Trichomonas vaginalis	hypothetical protein	0.0122	0.0346	1
Schistosoma mansoni	hypothetical protein	0.0122	0.0346	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0122	0.0346	1
Brugia malayi	Protein kinase domain containing protein	0.2855	0.9932	1
Brugia malayi	RAB, member of RAS oncogene family-like 5	0.0122	0.0346	0.0348
Echinococcus multilocularis	leucine rich repeat containing protein 57	0.0027	0.0014	0.0014
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0028	0.0018	0.0018
Echinococcus granulosus	GTP binding protein Parf	0.0122	0.0346	0.0346
Onchocerca volvulus		0.0027	0.0014	0.04
Echinococcus multilocularis	GTP binding protein Parf	0.0122	0.0346	0.0348
Echinococcus granulosus	leucine rich repeat containing protein 23	0.0027	0.0014	0.0014
Loa Loa (eye worm)	TTK protein kinase	0.009	0.0235	0.0237
Brugia malayi	hypothetical protein	0.0122	0.0346	0.0348
Brugia malayi	Ras-related protein ypt4	0.0122	0.0346	0.0348
Onchocerca volvulus		0.0027	0.0014	0.04
Trypanosoma cruzi	hypothetical protein, conserved	0.0122	0.0346	1
Trichomonas vaginalis	leucine-rich repeat-containing protein, putative	0.0027	0.0014	0.04
Echinococcus multilocularis	rab protein 3	0.0122	0.0346	0.0348
Brugia malayi	Protein kinase domain containing protein	0.009	0.0235	0.0237
Echinococcus granulosus	rab protein 3	0.0122	0.0346	0.0346
Trypanosoma cruzi	hypothetical protein, conserved	0.0122	0.0346	1
Echinococcus multilocularis	dual specificity serine:threonine tyrosine	0.009	0.0235	0.0237
Trichomonas vaginalis	toll, putative	0.0027	0.0014	0.04
Entamoeba histolytica	hypothetical protein	0.0122	0.0346	1
Trichomonas vaginalis	leucine-rich repeat-containing protein, putative	0.0027	0.0014	0.04
Brugia malayi	Leucine Rich Repeat family protein	0.0027	0.0014	0.0014
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.2855	0.9932	1
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0027	0.0014	0.04
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0346	0.0348
Plasmodium vivax	protein phosphatases PP1 regulatory subunit sds22, putative	0.0027	0.0014	0.04
Entamoeba histolytica	hypothetical protein	0.0028	0.0016	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0346	0.0348
Plasmodium vivax	ras-related protein Rab-5A, putative	0.0122	0.0346	1
Trichomonas vaginalis	CAMK family protein kinase	0.009	0.0235	0.6796
Trichomonas vaginalis	CAMK family protein kinase	0.009	0.0235	0.6796
Trichomonas vaginalis	protein phosphatases pp1 regulatory subunit, putative	0.0027	0.0014	0.04
Entamoeba histolytica	protein kinase, putative	0.0024	0.0002	0.0064
Giardia lamblia	Kinase, TTK	0.009	0.0235	1
Schistosoma mansoni	dual specificity serine/threonine tyrosine kinase	0.009	0.0235	0.6796
Brugia malayi	Leucine Rich Repeat family protein	0.0027	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0346	0.0348
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.2855	0.9932	1
Trichomonas vaginalis	conserved hypothetical protein	0.0122	0.0346	1
Trypanosoma brucei	Rab-like 5, small G protein	0.0122	0.0346	1
Onchocerca volvulus	Dual specificity protein kinase TTK homolog	0.009	0.0235	0.6796
Onchocerca volvulus	Peroxidasin homolog	0.0027	0.0014	0.04
Leishmania major	hypothetical protein, conserved	0.0027	0.0014	0.04
Echinococcus multilocularis	cell polarity protein leucine rich repeat	0.0027	0.0014	0.0014
Toxoplasma gondii	leucine-rich repeat protein LRR1	0.0027	0.0014	1
Echinococcus multilocularis	ras-related protein rab-5	0.0122	0.0346	0.0348
Onchocerca volvulus		0.0122	0.0346	1
Echinococcus granulosus	dual specificity serine:threonine tyrosine	0.009	0.0235	0.0235
Leishmania major	hypothetical protein, conserved	0.0122	0.0346	1
Leishmania major	hypothetical protein, conserved	0.0122	0.0346	1
Trichomonas vaginalis	GTP binding protein rare7l, putative	0.0122	0.0346	1
Giardia lamblia	Leucine-rich repeat protein	0.0027	0.0014	0.0588
Trypanosoma cruzi	Rab-like 5, small G protein	0.0122	0.0346	1
Onchocerca volvulus	Mitochondrial Rho GTPase homolog	0.0122	0.0346	1
Entamoeba histolytica	hypothetical protein	0.0122	0.0346	1
Plasmodium falciparum	ras-related protein Rab-5A	0.0122	0.0346	1
Trypanosoma cruzi	protein phosphatase 1, regulatory subunit, putative	0.0027	0.0014	0.04
Trichomonas vaginalis	TKL family protein kinase	0.0028	0.0016	0.0451
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0024	0.0002	0.0064

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 11.35 %	Cytotoxicity against human MCF10A cells at 1 uM by MTT assay	ChEMBL.	22326399
Activity (functional)	= 26.88 %	Cytotoxicity against human androgen-dependent LNCAP cells at 1 uM by MTT assay	ChEMBL.	22326399
Activity (functional)	= 46.89 %	Cytotoxicity against human androgen-independent PC3 cells at 1 uM by MTT assay	ChEMBL.	22326399
Activity (functional)	= 47.28 %	Cytotoxicity against human androgen-independent DU145 cells at 1 uM by MTT assay	ChEMBL.	22326399
IC50 (functional)	= 5.1 uM	Cytotoxicity against human androgen-independent DU145 cells by MTT assay	ChEMBL.	22326399
IC50 (functional)	= 5.5 uM	Cytotoxicity against human androgen-independent PC3 cells by MTT assay	ChEMBL.	22326399
IC50 (functional)	= 8.15 uM	Cytotoxicity against human androgen-dependent LNCAP cells by MTT assay	ChEMBL.	22326399

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22326399

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: CHEMBL1955957

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1618037