TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 400.347 | Formula: C17H12F4N2O3S
H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)F)S(=O)(=O)C(F)(F)F
InChi: 1S/C17H12F4N2O3S/c1-26-13-8-4-11(5-9-13)15-14(10-2-6-12(18)7-3-10)22-16(23-15)27(24,25)17(19,20)21/h2-9H,1H3,(H,22,23)
InChiKey: GIBKSOZNTLLWNP-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
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0188	0.3096
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0013	0.0002
Echinococcus multilocularis	cysteinyl tRNA synthetase	0.0041	0.0101	0.1713
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0054	0.0669
Trypanosoma brucei	cysteinyl-tRNA synthetase, putative	0.0041	0.0101	1
Leishmania major	basic transcription factor 3a, putative	0.0036	0.0083	0.8239
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0013	0.016
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0013	0.0158
Schistosoma mansoni	hypothetical protein	0.0172	0.0578	1
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0188	0.2328
Entamoeba histolytica	transcription factor BTF3, putative	0.0036	0.0083	0.7694
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0054	0.0669
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0024	0.2365
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0108	0.0345	0.5954
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0013	0.0178
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0013	0.0178
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0083	0.7694
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.0083	0.8239
Loa Loa (eye worm)	ICD-1 protein	0.0036	0.0083	0.1033
Trypanosoma brucei	transcription factor BTF3, putative	0.0036	0.0083	0.8239
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0138	0.1712
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0013	0.016
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0008	0.0098
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0188	0.2328
Schistosoma mansoni	transcription factor btf3	0.0036	0.0083	0.1249
Leishmania major	cysteinyl-tRNA synthetase, putative	0.0041	0.0101	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0013	0.0176
Entamoeba histolytica	cysteinyl-tRNA synthetase, putative	0.0041	0.0101	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0003	0.0033
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0188	0.3217
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0054	0.0728
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0001	0.001
Entamoeba histolytica	hypothetical protein	0.0036	0.0083	0.7694
Plasmodium falciparum	cysteine--tRNA ligase	0.0041	0.0101	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0188	0.3096
Echinococcus multilocularis	musashi	0.0027	0.0054	0.0892
Toxoplasma gondii	cysteine-tRNA synthetase (CysRS)	0.0041	0.0101	1
Toxoplasma gondii	NAC domain-containing protein	0.0036	0.0083	0.7982
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0188	0.3096
Echinococcus granulosus	cysteinyl tRNA synthetase	0.0041	0.0101	0.1713
Schistosoma mansoni	lamin	0.0027	0.0054	0.0728
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0013	0.1272
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0188	0.2328
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0024	0.0297
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0013	0.1272
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0041	0.0101	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0024	0.0197
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0024	0.037
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0024	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0035	0.008	0.0993
Brugia malayi	RNA binding protein	0.0064	0.0188	0.2328
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0024	0.2365
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0013	0.0176
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0188	0.3096
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0013	0.1272
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0013	0.0178
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0013	0.0158
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0024	0.0024
Onchocerca volvulus		0.0041	0.0101	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0024	0.0197
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0013	0.0178
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0013	0.0158
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0054	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0101	0.1254
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0024	0.2365
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0083	0.7694
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0024	0.1253
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0041	0.0101	1
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0041	0.0101	0.1564
Chlamydia trachomatis	cysteine--tRNA ligase	0.0041	0.0101	0.5
Trichomonas vaginalis	cysteinyl-tRNA synthetase, putative	0.0041	0.0101	1
Echinococcus multilocularis	geminin	0.0172	0.0578	1
Schistosoma mansoni	lamin	0.0027	0.0054	0.0728
Echinococcus multilocularis	lamin dm0	0.0027	0.0054	0.0892
Plasmodium vivax	cysteine--tRNA ligase, putative	0.0041	0.0101	1
Plasmodium falciparum	basic transcription factor 3b, putative	0.0036	0.0083	0.7982
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0188	0.2328
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0188	0.3217
Echinococcus granulosus	intermediate filament protein	0.0027	0.0054	0.0892
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0024	0.2365
Mycobacterium tuberculosis	Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC	0.2778	1	1
Echinococcus multilocularis	transcription factor btf3	0.0036	0.0083	0.1403
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0052	0.0646
Wolbachia endosymbiont of Brugia malayi	cysteinyl-tRNA synthetase	0.0041	0.0101	1
Treponema pallidum	cysteinyl-tRNA synthetase	0.0041	0.0101	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0054	0.0669
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0024	0.0297
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0013	0.0158
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0013	0.0176
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0008	0.0098
Brugia malayi	TAR-binding protein	0.0064	0.0188	0.2328
Brugia malayi	beta-NAC-like protein	0.0036	0.0083	0.1033
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0024	0.1253
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0013	0.0176
Plasmodium vivax	basic transcription factor 3b, putative	0.0036	0.0083	0.7982
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0236	0.0807	1
Echinococcus granulosus	geminin	0.0172	0.0578	1
Echinococcus granulosus	transcription factor btf3	0.0036	0.0083	0.1403
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0013	0.1272
Brugia malayi	follicle stimulating hormone receptor	0.0236	0.0807	1
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.2778	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.008	0.0993
Schistosoma mansoni	hypothetical protein	0.0035	0.008	0.1191
Loa Loa (eye worm)	cysteinyl tRNA synthetase 1	0.0041	0.0101	0.1254
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0013	0.0178
Brugia malayi	intermediate filament protein	0.0027	0.0054	0.0669
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.0083	0.8239
Plasmodium falciparum	cysteine--tRNA ligase	0.0041	0.0101	1
Giardia lamblia	Cysteinyl-tRNA synthetase	0.0041	0.0101	1
Schistosoma mansoni	hypothetical protein	0.0172	0.0578	1
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0041	0.0101	0.1564
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0024	0.037
Echinococcus multilocularis	lamin	0.0027	0.0054	0.0892
Echinococcus granulosus	leucyl tRNA synthetase	0.0041	0.0101	0.1713
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.0041	0.0101	0.0101
Echinococcus granulosus	lamin dm0	0.0027	0.0054	0.0892
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0138	0.1712
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0013	0.0176
Brugia malayi	cysteinyl tRNA synthetase protein 1	0.0041	0.0101	0.1254
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0083	0.7694
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0013	0.0178
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0104	0.0331	0.5698
Echinococcus granulosus	lamin	0.0027	0.0054	0.0892
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0013	0.016
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0001	0.001
Echinococcus granulosus	GPCR family 2	0.0016	0.0013	0.0176
Toxoplasma gondii	exonuclease III APE	0.0019	0.0024	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0138	0.1712
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0138	0.1712
Schistosoma mansoni	retinoic acid receptor RXR	0.0108	0.0345	0.5882
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0188	0.3096
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0013	0.1272

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.12 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 (0.05-0.27)	ChEMBL.	3875725
ED50 (functional)	= 0.12 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 (0.05-0.27)	ChEMBL.	3875725
ED50 (functional)	= 1.4 mg kg-1	Effective dose determined against rat adjuvant arthritis after peroral administration	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: CHEMBL279423

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 19521