TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.346 | Formula: C18H11F7N2O2S
H donors: 1 H acceptors: 3 LogP: 5.46 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: FC(C(S(=O)(=O)c1nc(c([nH]1)c1ccccc1)c1ccc(cc1)C(F)(F)F)(F)F)F
InChi: 1S/C18H11F7N2O2S/c19-15(20)18(24,25)30(28,29)16-26-13(10-4-2-1-3-5-10)14(27-16)11-6-8-12(9-7-11)17(21,22)23/h1-9,15H,(H,26,27)
InChiKey: QZGZHZBSWXSFEW-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
Loa Loa (eye worm)	tubulin alpha chain	0.0042	0.1434	0.501
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0355	0.1239
Echinococcus granulosus	tubulin alpha 3 chain	0.0042	0.1434	0.1434
Echinococcus multilocularis	tubulin alpha 1C chain	0.0042	0.1434	0.1434
Trypanosoma brucei	epsilon tubulin	0.0032	0.088	0.3074
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Echinococcus granulosus	tubulin beta 1 chain	0.0066	0.2863	0.2863
Leishmania major	beta tubulin	0.0066	0.2863	1
Leishmania major	beta tubulin	0.0066	0.2863	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0042	0.1434	0.4918
Entamoeba histolytica	tubulin family protein	0.0066	0.2863	1
Schistosoma mansoni	tubulin subunit gamma	0.0032	0.088	0.088
Echinococcus multilocularis	tubulin alpha chain	0.0042	0.1434	0.1434
Schistosoma mansoni	tubulin subunit beta	0.0066	0.2863	0.2863
Echinococcus granulosus	tubulin gamma 1 chain	0.0032	0.088	0.088
Loa Loa (eye worm)	alpha-tubulin	0.0042	0.1434	0.501
Plasmodium vivax	tubulin epsilon chain, putative	0.0032	0.088	0.3074
Plasmodium vivax	tubulin beta chain, putative	0.0066	0.2863	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0032	0.088	0.3074
Leishmania major	beta tubulin	0.0066	0.2863	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0042	0.1434	0.4918
Brugia malayi	Tubulin alpha chain	0.0042	0.1434	0.501
Trypanosoma cruzi	alpha tubulin, putative	0.0042	0.1434	0.501
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0042	0.1434	0.501
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0	0.5
Toxoplasma gondii	alpha tubulin TUBA1	0.0042	0.1434	0.501
Schistosoma mansoni	hypothetical protein	0.0188	1	1
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Echinococcus granulosus	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Toxoplasma gondii	beta-tubulin, putative	0.0066	0.2863	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0042	0.1434	0.4918
Toxoplasma gondii	alpha-tubulin I, putative	0.0042	0.1434	0.501
Echinococcus granulosus	beta tubulin	0.0066	0.2863	0.2863
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0032	0.088	0.3074
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0066	0.2863	1
Trypanosoma brucei	alpha tubulin	0.0042	0.1434	0.501
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Leishmania major	beta tubulin	0.0066	0.2863	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0028	0.0606	0.2116
Echinococcus multilocularis	hypothetical protein	0.0042	0.1434	0.1434
Loa Loa (eye worm)	alpha-tubulin	0.0042	0.1434	0.501
Echinococcus multilocularis	tubulin alpha chain	0.0042	0.1434	0.1434
Leishmania major	gamma-tubulin	0.0032	0.088	0.3074
Loa Loa (eye worm)	tubulin alpha 2	0.0028	0.0606	0.2116
Echinococcus granulosus	Tubulin alpha 1 chain	0.0042	0.1434	0.1434
Plasmodium falciparum	alpha tubulin 1	0.0042	0.1434	0.501
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0028	0.0606	0.1971
Giardia lamblia	Beta tubulin	0.0066	0.2863	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0066	0.2863	0.2863
Trypanosoma brucei	alpha tubulin	0.0042	0.1434	0.501
Schistosoma mansoni	tubulin subunit beta	0.0066	0.2863	0.2863
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0024	0.0355	0.1239
Leishmania major	beta tubulin	0.0066	0.2863	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0606	0.2116
Schistosoma mansoni	alpha tubulin	0.0042	0.1434	0.1434
Trichomonas vaginalis	tubulin beta chain, putative	0.0042	0.1434	0.4918
Loa Loa (eye worm)	tubulin beta-2A chain	0.0066	0.2863	1
Trichomonas vaginalis	tubulin, putative	0.0066	0.2863	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0042	0.1434	0.1434
Loa Loa (eye worm)	beta-tubulin	0.0066	0.2863	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0032	0.088	0.3074
Trypanosoma brucei	alpha tubulin	0.0042	0.1434	0.501
Loa Loa (eye worm)	tubulin alpha 2	0.0028	0.0606	0.2116
Schistosoma mansoni	tubulin subunit alpha	0.0042	0.1434	0.1434
Loa Loa (eye worm)	BEN-1 protein	0.0066	0.2863	1
Leishmania major	beta tubulin	0.0066	0.2863	1
Trypanosoma cruzi	beta tubulin, putative	0.0066	0.2863	1
Trypanosoma brucei	alpha tubulin, putative	0.0018	0.0052	0.018
Trypanosoma brucei	beta tubulin	0.0066	0.2863	1
Plasmodium falciparum	tubulin gamma chain	0.0032	0.088	0.3074
Schistosoma mansoni	tubulin subunit beta	0.0066	0.2863	0.2863
Trypanosoma brucei	beta tubulin	0.0032	0.088	0.3074
Trichomonas vaginalis	tubulin gamma chain, putative	0.0032	0.088	0.2947
Leishmania major	epsilon tubulin, putative	0.0032	0.088	0.3074
Brugia malayi	Tubulin gamma chain	0.0032	0.088	0.3074
Echinococcus multilocularis	tubulin subunit beta	0.0066	0.2863	0.2863
Echinococcus multilocularis	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Trichomonas vaginalis	tubulin beta chain, putative	0.0042	0.1434	0.4918
Echinococcus multilocularis	tubulin alpha chain	0.0042	0.1434	0.1434
Trypanosoma brucei	tubulin gamma chain	0.0032	0.088	0.3074
Leishmania major	beta tubulin	0.0066	0.2863	1
Schistosoma mansoni	alpha tubulin	0.0042	0.1434	0.1434
Loa Loa (eye worm)	tubulin gamma chain	0.0032	0.088	0.3074
Echinococcus multilocularis	geminin	0.0188	1	1
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Trichomonas vaginalis	tubulin gamma chain, putative	0.0032	0.088	0.2947
Leishmania major	beta tubulin	0.0066	0.2863	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Trypanosoma brucei	alpha tubulin	0.0042	0.1434	0.501
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0024	0.0355	0.1078
Schistosoma mansoni	tubulin subunit alpha	0.0042	0.1434	0.1434
Loa Loa (eye worm)	tubulin beta-4 chain	0.0066	0.2863	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0066	0.2863	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Leishmania major	beta tubulin	0.0066	0.2863	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0066	0.2863	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0042	0.1434	0.1434
Echinococcus granulosus	peroxisome assembly protein 26	0.0042	0.1434	0.1434
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0066	0.2863	0.2863
Giardia lamblia	Alpha-tubulin	0.0042	0.1434	0.2795
Leishmania major	beta tubulin	0.0066	0.2863	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0042	0.1434	0.4918
Schistosoma mansoni	tubulin subunit beta	0.0066	0.2863	0.2863
Echinococcus granulosus	Tubulin alpha 1 chain	0.0042	0.1434	0.1434
Brugia malayi	Tubulin alpha-2 chain	0.0042	0.1434	0.501
Brugia malayi	alpha-tubulin	0.0042	0.1434	0.501
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Brugia malayi	beta-tubulin, identical	0.0066	0.2863	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0042	0.1434	0.1434
Trichomonas vaginalis	tubulin gamma chain, putative	0.0066	0.2863	1
Plasmodium vivax	tubulin alpha chain, putative	0.0042	0.1434	0.501
Echinococcus granulosus	tubulin alpha chain	0.0042	0.1434	0.1434
Schistosoma mansoni	alpha tubulin	0.0042	0.1434	0.1434
Trypanosoma brucei	beta tubulin	0.0066	0.2863	1
Echinococcus granulosus	tubulin alpha	0.0032	0.088	0.088
Trichomonas vaginalis	tubulin alpha chain, putative	0.0032	0.088	0.2947
Echinococcus granulosus	tubulin alpha chain	0.0042	0.1434	0.1434
Entamoeba histolytica	tubulin alpha-1 chain	0.0042	0.1434	0.2795
Leishmania major	beta tubulin	0.0066	0.2863	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0042	0.1434	0.1434
Entamoeba histolytica	tubulin family protein	0.0066	0.2863	1
Leishmania major	beta tubulin	0.0066	0.2863	1
Echinococcus multilocularis	tubulin alpha chain	0.0042	0.1434	0.1434
Leishmania major	beta tubulin	0.0066	0.2863	1
Plasmodium falciparum	tubulin beta chain	0.0066	0.2863	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Echinococcus multilocularis	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Giardia lamblia	Beta tubulin	0.0066	0.2863	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0042	0.1434	0.1434
Echinococcus granulosus	Tubulin alpha 1 chain	0.0042	0.1434	0.1434
Toxoplasma gondii	beta-1 tubulin, putative	0.0066	0.2863	1
Plasmodium vivax	tubulin alpha chain, putative	0.0042	0.1434	0.501
Echinococcus granulosus	tubulin alpha chain	0.0042	0.1434	0.1434
Echinococcus multilocularis	peroxisome assembly protein 26	0.0042	0.1434	0.1434
Trichomonas vaginalis	tubulin alpha chain, putative	0.0066	0.2863	1
Plasmodium falciparum	alpha tubulin 2	0.0042	0.1434	0.501
Giardia lamblia	Alpha-tubulin	0.0042	0.1434	0.2795
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1434	0.501
Trypanosoma brucei	beta tubulin	0.0066	0.2863	1
Brugia malayi	Tubulin beta chain	0.0018	0.0052	0.018
Plasmodium vivax	tubulin gamma chain, putative	0.0032	0.088	0.3074
Echinococcus multilocularis	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Schistosoma mansoni	tubulin subunit epsilon	0.0032	0.088	0.088
Trichomonas vaginalis	tubulin beta chain, putative	0.0042	0.1434	0.4918
Echinococcus granulosus	alpha tubulin	0.0042	0.1434	0.1434
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Loa Loa (eye worm)	tubulin alpha chain	0.0042	0.1434	0.501
Leishmania major	beta tubulin	0.0066	0.2863	1
Plasmodium falciparum	tubulin epsilon chain, putative	0.0032	0.088	0.3074
Echinococcus multilocularis	tubulin subunit TubB	0.0042	0.1434	0.1434
Leishmania major	beta tubulin	0.0066	0.2863	1
Echinococcus multilocularis	tubulin gamma 1 chain	0.0032	0.088	0.088
Echinococcus granulosus	tubulin alpha chain	0.0042	0.1434	0.1434
Echinococcus granulosus	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Echinococcus granulosus	tubulin alpha 3 chain	0.0042	0.1434	0.1434
Echinococcus multilocularis	beta tubulin	0.0066	0.2863	0.2863
Echinococcus granulosus	tubulin alpha chain	0.0042	0.1434	0.1434
Trypanosoma cruzi	tubulin gamma chain	0.0032	0.088	0.3074
Loa Loa (eye worm)	BEN-1 protein	0.0066	0.2863	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0042	0.1434	0.1434
Trypanosoma brucei	epsilon tubulin	0.0032	0.088	0.3074
Brugia malayi	tubulin alpha chain - mouse	0.0042	0.1434	0.501
Echinococcus multilocularis	beta tubulin	0.0066	0.2863	0.2863
Echinococcus multilocularis	tubulin alpha	0.0032	0.088	0.088
Echinococcus multilocularis	tubulin alpha chain	0.0042	0.1434	0.1434
Entamoeba histolytica	tubulin alpha chain, putative	0.0042	0.1434	0.2795
Echinococcus granulosus	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Giardia lamblia	Beta tubulin	0.0066	0.2863	1
Brugia malayi	Tubulin beta-1 chain	0.0066	0.2863	1
Schistosoma mansoni	hypothetical protein	0.0188	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0066	0.2863	0.2863
Echinococcus granulosus	tubulin alpha 1C chain	0.0042	0.1434	0.1434
Echinococcus multilocularis	tubulin alpha 3 chain	0.0042	0.1434	0.1434
Leishmania major	beta tubulin	0.0066	0.2863	1
Echinococcus multilocularis	tubulin epsilon chain	0.0032	0.088	0.088
Trichomonas vaginalis	tubulin beta chain, putative	0.0042	0.1434	0.4918
Leishmania major	alpha tubulin	0.0042	0.1434	0.501
Echinococcus granulosus	tubulin subunit beta	0.0066	0.2863	0.2863
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0042	0.1434	0.4918
Brugia malayi	tubulin alpha-2 chain	0.0042	0.1434	0.501
Loa Loa (eye worm)	tubulin beta-1 chain	0.0066	0.2863	1
Onchocerca volvulus		0.0018	0.0052	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0042	0.1434	0.1434
Echinococcus multilocularis	tubulin beta 1 chain	0.0066	0.2863	0.2863
Toxoplasma gondii	beta tubulin	0.0066	0.2863	1
Leishmania major	beta tubulin	0.0066	0.2863	1
Echinococcus granulosus	tubulin epsilon chain	0.0032	0.088	0.088
Loa Loa (eye worm)	tubulin beta chain	0.0066	0.2863	1
Echinococcus granulosus	beta tubulin	0.0066	0.2863	0.2863
Trypanosoma brucei	epsilon tubulin	0.0032	0.088	0.3074
Schistosoma mansoni	tubulin subunit beta	0.0066	0.2863	0.2863
Schistosoma mansoni	tubulin subunit beta	0.0066	0.2863	0.2863
Trypanosoma brucei	beta tubulin	0.0066	0.2863	1
Echinococcus granulosus	tubulin subunit TubB	0.0042	0.1434	0.1434
Leishmania major	beta tubulin	0.0066	0.2863	1
Brugia malayi	Tubulin alpha-2 chain	0.0042	0.1434	0.501

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 2.4 mg kg-1	Effective dose determined against rat adjuvant arthritis after peroral administration	ChEMBL.	3875725
ED50 (functional)	= 40 mg kg-1	Effective dose of the compound was determined by mouse phenyl-p-benzoquinone writhing (PQW)assay after peroral administration; activity value ranges from (28.6-55.9)	ChEMBL.	3875725
ED50 (functional)	= 40 mg kg-1	Effective dose of the compound was determined by mouse phenyl-p-benzoquinone writhing (PQW)assay after peroral administration; activity value ranges from (28.6-55.9)	ChEMBL.	3875725

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: CHEMBL278951

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 20533