TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.253 | Formula: C8H5F4NO4S2
H donors: 2 H acceptors: 4 LogP: 0.99 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CSc1c(F)c(F)c(c(c1F)F)S(=O)(=O)N
InChi: 1S/C8H5F4NO4S2/c9-3-5(11)8(19(13,16)17)6(12)4(10)7(3)18-1-2(14)15/h1H2,(H,14,15)(H2,13,16,17)
InChiKey: GIYUNGDCOATLAT-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	carbonic anhydrase VII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase II	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XIII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Putative carbonic anhydrase 5 precursor	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania major	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus multilocularis	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania donovani	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania mexicana	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	carbonic anhydrase 3	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania braziliensis	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei gambiense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania infantum	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134970	All targets in OG5_134970
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus granulosus	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	carbonic anhydrase XII	354 aa	295 aa	23.1 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase VII	208 aa	212 aa	33.0 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase XIII	262 aa	260 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	fatty acid binding protein	0.0145	0.0602	0.1588
Schistosoma mansoni	endoplasmin	0.0238	0.1793	0.4728
Trypanosoma cruzi	heat shock protein 85, putative	0.0238	0.1793	0.4728
Schistosoma mansoni	carbonic anhydrase-related	0.0168	0.0894	0.2359
Trypanosoma cruzi	Heat shock protein 83, putative	0.0238	0.1793	0.4728
Brugia malayi	heat shock protein 90	0.0238	0.1793	0.2855
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0395	0.3792	0.3792
Echinococcus multilocularis	heat shock protein	0.0238	0.1793	0.4728
Trypanosoma cruzi	heat shock protein 85, putative	0.0238	0.1793	0.4728
Trichomonas vaginalis	heat shock protein, putative	0.0146	0.0619	0.345
Trypanosoma brucei	heat shock protein, putative	0.0238	0.1793	0.4728
Toxoplasma gondii	heat shock protein HSP90	0.0238	0.1793	1
Schistosoma mansoni	heat shock protein	0.0238	0.1793	0.4728
Schistosoma mansoni	heat shock protein	0.0238	0.1793	0.4728
Treponema pallidum	heat shock protein 90	0.019	0.1174	0.5
Mycobacterium ulcerans	heat shock protein 90	0.019	0.1174	0.5
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Loa Loa (eye worm)	endoplasmin	0.0238	0.1793	0.1793
Echinococcus granulosus	muscleblind protein	0.0157	0.0759	0.2002
Trypanosoma brucei	heat shock protein, putative	0.0238	0.1793	0.4728
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	0.059	0.628	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0098	0	0.5
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Echinococcus granulosus	heat shock protein 90	0.019	0.1174	0.3097
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0395	0.3792	1
Echinococcus multilocularis	muscleblind protein	0.0157	0.0759	0.2002
Trypanosoma brucei	heat shock protein, putative	0.0238	0.1793	0.4728
Schistosoma mansoni	carbonic anhydrase-related	0.0168	0.0894	0.2359
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Trypanosoma brucei	heat shock protein 90, putative	0.0238	0.1793	0.4728
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Loa Loa (eye worm)	carbonic anhydrase 3	0.0395	0.3792	0.3792
Plasmodium falciparum	heat shock protein 90	0.0238	0.1793	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0141	0.0548	0.1446
Schistosoma mansoni	carbonic anhydrase	0.0168	0.0894	0.2359
Toxoplasma gondii	heat shock protein 90, putative	0.0238	0.1793	1
Schistosoma mansoni	carbonic anhydrase-related	0.0168	0.0894	0.2359
Trypanosoma brucei	carbonic anhydrase-like protein	0.0395	0.3792	1
Schistosoma mansoni	fatty acid binding protein	0.0145	0.0602	0.1588
Brugia malayi	Endoplasmin precursor	0.0238	0.1793	0.2855
Entamoeba histolytica	heat shock protein 90, putative	0.0238	0.1793	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0759	0.0759
Echinococcus multilocularis	heat shock protein 90	0.019	0.1174	0.3097
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Trichomonas vaginalis	heat shock protein, putative	0.0238	0.1793	1
Echinococcus multilocularis	carbonic anhydrase II	0.0395	0.3792	1
Echinococcus multilocularis	carbonic anhydrase	0.0168	0.0894	0.2359
Echinococcus granulosus	fatty acid binding protein FABP2	0.0145	0.0602	0.1588
Plasmodium falciparum	carbonic anhydrase	0.0168	0.0894	0.4989
Trypanosoma cruzi	heat shock protein 90, putative	0.019	0.1174	0.3097
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0168	0.0894	0.1424
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.019	0.1174	0.5
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0238	0.1793	1
Trichomonas vaginalis	endoplasmin, putative	0.0146	0.0619	0.345
Plasmodium falciparum	endoplasmin, putative	0.0146	0.0619	0.345
Echinococcus multilocularis	muscleblind protein 1	0.0157	0.0759	0.2002
Trichomonas vaginalis	heat shock protein, putative	0.019	0.1174	0.655
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Schistosoma mansoni	hypothetical protein	0.0168	0.0894	0.2359
Trypanosoma brucei	heat shock protein, putative	0.0238	0.1793	0.4728
Echinococcus granulosus	endoplasmin	0.019	0.1174	0.3097
Trypanosoma brucei	Heat shock protein 83, putative	0.0238	0.1793	0.4728
Trypanosoma brucei	heat shock protein, putative	0.0238	0.1793	0.4728
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0168	0.0894	0.1424
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0894	0.0894
Echinococcus granulosus	heat shock protein 90	0.0238	0.1793	0.4728
Echinococcus multilocularis	carbonic anhydrase	0.0168	0.0894	0.2359
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0395	0.3792	0.6038
Echinococcus granulosus	carbonic anhydrase	0.0168	0.0894	0.2359
Plasmodium vivax	endoplasmin, putative	0.0238	0.1793	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.019	0.1174	0.5
Loa Loa (eye worm)	heat shock protein 90	0.0238	0.1793	0.1793
Plasmodium vivax	heat shock protein 86, putative	0.0238	0.1793	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0168	0.0894	0.0894
Echinococcus granulosus	carbonic anhydrase II	0.0395	0.3792	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.019	0.1174	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.0238	0.1793	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0238	0.1793	0.4728
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0145	0.0602	0.1588
Echinococcus multilocularis	endoplasmin	0.019	0.1174	0.3097
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Leishmania major	carbonic anhydrase-like protein	0.0395	0.3792	1
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	0.059	0.628	0.628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0395	0.3792	1
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Trypanosoma brucei	heat shock protein 90, putative	0.0238	0.1793	0.4728
Brugia malayi	Muscleblind-like protein	0.0157	0.0759	0.1209
Echinococcus granulosus	tumor protein p63	0.0356	0.3288	0.8671
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0395	0.3792	0.6038
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0168	0.0894	0.1424
Echinococcus multilocularis	tumor protein p63	0.0356	0.3288	0.8671
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0759	0.0759
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0145	0.0602	0.1588
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Echinococcus granulosus	carbonic anhydrase	0.0168	0.0894	0.2359
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0395	0.3792	1
Toxoplasma gondii	hypothetical protein	0.0168	0.0894	0.4989
Trypanosoma brucei	heat shock protein, putative	0.0238	0.1793	0.4728
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0168	0.0894	0.1424
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Schistosoma mansoni	endoplasmin	0.0238	0.1793	0.4728
Trypanosoma cruzi	heat shock protein 90, putative	0.0238	0.1793	0.4728
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Trypanosoma cruzi	heat shock protein 85, putative	0.019	0.1174	0.3097
Echinococcus granulosus	fatty acid binding protein FABP2	0.0145	0.0602	0.1588
Echinococcus granulosus	carbonic anhydrase	0.0168	0.0894	0.2359
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.019	0.1174	0.3097
Echinococcus granulosus	heat shock protein	0.0238	0.1793	0.4728
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Trichomonas vaginalis	heat shock protein, putative	0.019	0.1174	0.655
Trypanosoma brucei	heat shock protein, putative	0.0238	0.1793	0.4728
Echinococcus multilocularis	heat shock protein 90	0.0238	0.1793	0.4728
Trichomonas vaginalis	heat shock protein, putative	0.019	0.1174	0.655
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0894	0.0894
Echinococcus multilocularis	carbonic anhydrase	0.0168	0.0894	0.2359
Leishmania major	heat shock protein 83-1	0.0238	0.1793	0.4728
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0168	0.0894	0.1424
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.019	0.1174	0.3097
Trypanosoma brucei	heat shock protein, putative	0.0238	0.1793	0.4728
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0395	0.3792	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 0.2 nM	Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay	ChEMBL.	23394791
Kd (binding)	= 5 nM	Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay	ChEMBL.	23394791
Kd (binding)	= 6.7 nM	Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay	ChEMBL.	23394791
Kd (binding)	= 11 nM	Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift assay	ChEMBL.	23394791
Kd (binding)	= 50 nM	Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay	ChEMBL.	23394791

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: CHEMBL2333419

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 1733803