TDR Targets

Basic information

Technical information

TDR Targets ID: 166771
Name: N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulf amoyl]phenyl]-2-(2,4,6-trimethylpyridin-1-ium -1-yl)acetamide perchlorate
MW: 597.042 | Formula: C18H21ClN6O9S3
H donors: 3 H acceptors: 11 LogP: 3.52 Rotable bonds: 8
Rule of 5 violations (Lipinski): 3
SMILES: [O-][Cl](=O)(=O)=O.O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N
InChi: 1S/C18H20N6O5S3.ClHO4/c1-11-8-12(2)24(13(3)9-11)10-16(25)20-14-4-6-15(7-5-14)32(28,29)23-17-21-22-18(30-17)31(19,26)27;2-1(3,4)5/h4-9H,10H2,1-3H3,(H3-,19,20,21,23,25,26,27);(H,2,3,4,5)
InChiKey: PXSLMYHLBGCUIE-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

N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(2,4,6-trimethyl-1-pyridin-1-iumyl)acetamide perchlorate
N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanamide perchlorate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	Carbonic anhydrase IV	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase II	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
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
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	Get druggable targets OG5_127628	All targets in OG5_127628
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 infantum	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
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	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
Echinococcus multilocularis	carbonic anhydrase II	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
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	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
Loa Loa (eye worm)	carbonic anhydrase 3	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
Trypanosoma congolense	carbonic anhydrase-like protein	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
Trypanosoma brucei gambiense	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
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	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
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %
Schistosoma mansoni	carbonic anhydrase-related	Carbonic anhydrase IV	312 aa	264 aa	24.2 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	Carbonic anhydrase IV	312 aa	268 aa	24.6 %
Loa Loa (eye worm)	hypothetical protein	Carbonic anhydrase IV	312 aa	268 aa	25.4 %
Schistosoma mansoni	carbonic anhydrase-related	Carbonic anhydrase IV	312 aa	265 aa	26.0 %
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Carbonic anhydrase IV	312 aa	264 aa	25.4 %
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Carbonic anhydrase IV	312 aa	322 aa	28.3 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %
Leishmania braziliensis	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	277 aa	25.6 %
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Carbonic anhydrase IV	312 aa	253 aa	26.9 %
Echinococcus multilocularis	carbonic anhydrase	Carbonic anhydrase IV	312 aa	259 aa	30.1 %
Leishmania infantum	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	277 aa	26.7 %
Echinococcus granulosus	carbonic anhydrase	Carbonic anhydrase IV	312 aa	304 aa	29.6 %
Onchocerca volvulus		Carbonic anhydrase IV	312 aa	252 aa	23.4 %
Leishmania mexicana	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	287 aa	26.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	heat shock protein HSP90	0.081	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.081	1	1
Leishmania major	histone deacetylase, putative	0.0231	0.0905	0.0277
Plasmodium vivax	heat shock protein, putative	0.0332	0.2492	0.1745
Trypanosoma brucei	heat shock protein, putative	0.081	1	1
Plasmodium falciparum	heat shock protein 90	0.081	1	1
Brugia malayi	Hsp90 protein	0.0332	0.2492	0.1974
Leishmania major	histone deacetylase, putative	0.0231	0.0905	0.0277
Trypanosoma cruzi	histone deacetylase 1, putative	0.0269	0.1498	0.0911
Leishmania major	heat shock protein 83-1	0.081	1	1
Schistosoma mansoni	histone deacetylase 4 5	0.0231	0.0905	0.0277
Schistosoma mansoni	heat shock protein	0.0332	0.2492	0.1974
Echinococcus granulosus	histone deacetylase 6	0.0231	0.0905	0.0277
Schistosoma mansoni	endoplasmin	0.081	1	1
Trypanosoma brucei	heat shock protein, putative	0.081	1	1
Treponema pallidum	heat shock protein 90	0.0645	0.7409	0.5
Plasmodium vivax	heat shock protein 90, putative	0.0332	0.2492	0.1745
Trichomonas vaginalis	heat shock protein, putative	0.0645	0.7409	0.6953
Trypanosoma cruzi	heat shock protein, putative	0.0332	0.2492	0.1974
Leishmania major	heat shock protein 83-1	0.081	1	1
Echinococcus granulosus	heat shock protein	0.081	1	1
Leishmania major	heat shock protein 83-1	0.081	1	1
Trypanosoma brucei	heat shock protein, putative	0.081	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.081	1	1
Loa Loa (eye worm)	histone deacetylase 11	0.0306	0.2083	0.2083
Leishmania major	heat shock protein 83-1	0.081	1	1
Loa Loa (eye worm)	histone deacetylase 1	0.0269	0.1498	0.1498
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0214	0.0646	0.0646
Toxoplasma gondii	histone deacetylase HDAC3	0.0269	0.1498	0.0652
Leishmania major	heat shock protein 83-1	0.081	1	1
Plasmodium vivax	histone deacetylase, putative	0.0306	0.2083	0.1295
Plasmodium falciparum	endoplasmin, putative	0.0497	0.5083	0.4593
Echinococcus multilocularis	histone deacetylase 3	0.0269	0.1498	0.0911
Leishmania major	heat shock protein 83-1	0.081	1	1
Leishmania major	heat shock protein 83-1	0.081	1	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.081	1	1
Echinococcus granulosus	histone deacetylase 3	0.0269	0.1498	0.0911
Trypanosoma cruzi	histone deacetylase, putative	0.0231	0.0905	0.0277
Schistosoma mansoni	heat shock protein	0.081	1	1
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0332	0.2492	0.117
Schistosoma mansoni	histone deacetylase	0.0269	0.1498	0.0911
Trypanosoma brucei	heat shock protein, putative	0.081	1	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0645	0.7409	0.5
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0645	0.7409	0.7231
Plasmodium falciparum	heat shock protein 90, putative	0.0332	0.2492	0.1745
Leishmania major	heat shock protein 83-1	0.081	1	1
Leishmania major	heat shock protein 83-1	0.081	1	1
Echinococcus granulosus	histone deacetylase	0.0231	0.0905	0.0277
Leishmania major	heat shock protein 83-1	0.081	1	1
Echinococcus granulosus	nuclear receptor co repressor related ncor	0.0274	0.1589	0.1009
Trichomonas vaginalis	heat shock protein, putative	0.0497	0.5083	0.4216
Echinococcus granulosus	heat shock protein 90	0.081	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0645	0.7409	0.7231
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0332	0.2492	0.1974
Trichomonas vaginalis	heat shock protein, putative	0.0645	0.7409	0.6953
Loa Loa (eye worm)	endoplasmin	0.081	1	1
Leishmania major	heat shock protein 83-1	0.081	1	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0332	0.2492	0.1974
Plasmodium vivax	endoplasmin, putative	0.081	1	1
Leishmania major	heat shock protein, putative	0.0332	0.2492	0.1974
Trypanosoma cruzi	heat shock protein 90, putative	0.0478	0.4788	0.4428
Echinococcus multilocularis	histone deacetylase 6	0.0231	0.0905	0.0277
Leishmania major	histone deacetylase, putative	0.0269	0.1498	0.0911
Echinococcus multilocularis	histone deacetylase 1	0.0269	0.1498	0.0911
Leishmania major	heat shock protein 83-1	0.081	1	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.0214	0.0646	0.0646
Trypanosoma cruzi	heat shock protein 90, putative	0.081	1	1
Trypanosoma brucei	Heat shock protein 83, putative	0.081	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0645	0.7409	0.7231
Entamoeba histolytica	heat shock protein 90, putative	0.081	1	1
Mycobacterium ulcerans	heat shock protein 90	0.0645	0.7409	0.5
Echinococcus multilocularis	histone deacetylase	0.0231	0.0905	0.0277
Echinococcus multilocularis	histone deacetylase 6	0.0231	0.0905	0.0277
Echinococcus multilocularis	heat shock protein 90	0.081	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0645	0.7409	0.6953
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0645	0.7409	0.6953
Trichomonas vaginalis	heat shock protein, putative	0.081	1	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0269	0.1498	0.0911
Echinococcus granulosus	endoplasmin	0.0645	0.7409	0.7231
Toxoplasma gondii	histone deacetylase HDAC2	0.0269	0.1498	0.0652
Trypanosoma cruzi	heat shock protein 85, putative	0.081	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.081	1	1
Brugia malayi	histone deacetylase 11	0.0306	0.2083	0.1536
Trypanosoma cruzi	Heat shock protein 83, putative	0.081	1	1
Loa Loa (eye worm)	heat shock protein 90	0.081	1	1
Plasmodium falciparum	histone deacetylase 1	0.0269	0.1498	0.0652
Trypanosoma brucei	heat shock protein, putative	0.081	1	1
Trypanosoma brucei	heat shock protein, putative	0.081	1	1
Trypanosoma brucei	histone deacetylase 4	0.0231	0.0905	0.0277
Giardia lamblia	Grp94/Hsp90	0.0645	0.7409	0.6953
Leishmania major	heat shock protein 83-1	0.081	1	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0231	0.0905	0.0905
Plasmodium falciparum	heat shock protein 90, putative	0.0332	0.2492	0.1745
Schistosoma mansoni	histone deacetylase	0.0269	0.1498	0.0911
Toxoplasma gondii	Hsp90 domain-containing protein	0.0332	0.2492	0.1745
Trichomonas vaginalis	endoplasmin, putative	0.0497	0.5083	0.4216
Loa Loa (eye worm)	hypothetical protein	0.0269	0.1498	0.1498
Trypanosoma cruzi	heat shock protein 85, putative	0.081	1	1
Brugia malayi	Histone deacetylase family protein	0.0231	0.0905	0.0277
Echinococcus multilocularis	histone deacetylase 7	0.0231	0.0905	0.0277
Leishmania major	histone deacetylase, putative	0.0269	0.1498	0.0911
Trypanosoma cruzi	histone deacetylase, putative	0.0231	0.0905	0.0277
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0332	0.2492	0.5
Trypanosoma brucei	heat shock protein, putative	0.081	1	1
Echinococcus multilocularis	endoplasmin	0.0645	0.7409	0.7231
Schistosoma mansoni	endoplasmin	0.081	1	1
Echinococcus granulosus	histone deacetylase 7	0.0231	0.0905	0.0277
Trypanosoma brucei	heat shock protein 84, putative	0.0332	0.2492	0.1974
Loa Loa (eye worm)	histone deacetylase 3	0.0269	0.1498	0.1498
Leishmania major	heat shock protein 83-1	0.081	1	1
Echinococcus multilocularis	nuclear receptor co repressor related (ncor)	0.0274	0.1589	0.1009
Entamoeba histolytica	heat shock protein 90, putative	0.081	1	1
Brugia malayi	heat shock protein 90	0.081	1	1
Leishmania major	heat shock protein 83-1	0.081	1	1
Brugia malayi	Histone deacetylase 1	0.0269	0.1498	0.0911
Echinococcus multilocularis	histone deacetylase 6	0.0237	0.1001	0.038
Echinococcus granulosus	histone deacetylase 1	0.0269	0.1498	0.0911
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0645	0.7409	0.5
Echinococcus granulosus	histone deacetylase 6	0.0231	0.0905	0.0277
Trypanosoma cruzi	histone deacetylase, putative	0.0231	0.0905	0.0277
Trypanosoma brucei	histone deacetylase, putative	0.0231	0.0905	0.0277
Echinococcus granulosus	histone deacetylase 6	0.0237	0.1001	0.038
Plasmodium vivax	histone deacetylase 1, putative	0.0269	0.1498	0.0652
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0645	0.7409	0.5
Trypanosoma brucei	histone deacetylase 3	0.0231	0.0905	0.0277
Echinococcus granulosus	heat shock protein 90	0.0645	0.7409	0.7231
Schistosoma mansoni	histone deacetylase 4 5	0.0231	0.0905	0.0277
Schistosoma mansoni	histone deacetylase hda2	0.0237	0.1001	0.038
Brugia malayi	Histone deacetylase family protein	0.0231	0.0905	0.0277
Trypanosoma cruzi	histone deacetylase 1, putative	0.0269	0.1498	0.0911
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0645	0.7409	0.7231
Toxoplasma gondii	heat shock protein 75, putative	0.0332	0.2492	0.1745
Schistosoma mansoni	heat shock protein	0.081	1	1
Toxoplasma gondii	histone deacetylase HDAC4	0.0306	0.2083	0.1295
Echinococcus multilocularis	heat shock protein 90	0.0645	0.7409	0.7231
Leishmania major	heat shock protein 83-1	0.081	1	1
Trypanosoma brucei	histone deacetylase 1	0.0269	0.1498	0.0911
Plasmodium vivax	heat shock protein 86, putative	0.081	1	1
Trypanosoma brucei	heat shock protein, putative	0.081	1	1
Brugia malayi	histone deacetylase 3 (HD3)	0.0269	0.1498	0.0911
Leishmania major	heat shock protein 83-1	0.081	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.081	1	1
Loa Loa (eye worm)	histone deacetylase	0.0231	0.0905	0.0905
Echinococcus multilocularis	heat shock protein	0.081	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0332	0.2492	0.117
Loa Loa (eye worm)	heat shock protein 75	0.0332	0.2492	0.2492

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibitor level (functional)	= 0.4	Inhibitor level was measured in red blood cells at 30 min after exposure of 10 mL of blood to solutions by HPLC method	ChEMBL.	10649985
Inhibitor level (functional)	= 0.5	Inhibitor level was measured in red blood cells at 30 min after exposure of 10 mL of blood to solutions by enzymatic method (EI)	ChEMBL.	10649985
Inhibitor level (functional)	= 0.5	Inhibitor level was measured in red blood cells at 60 min after exposure of 10 mL of blood to solutions by electronic spectroscopic (ES) method	ChEMBL.	10649985
Inhibitor level (functional)	= 0.5	Inhibitor level was measured in red blood cells at 60 min after exposure of 10 mL of blood to solutions by enzymatic method (EI)	ChEMBL.	10649985
Inhibitor level (functional)	= 0.6	Inhibitor level was measured in red blood cells at 30 min after exposure of 10 mL of blood to solutions by electronic spectroscopic (ES) method	ChEMBL.	10649985
Inhibitor level (functional)	= 0.6	168 Inhibitor level was measured in red blood cells at 60 min after exposure of 10 mL of blood to solutions by HPLC method	ChEMBL.	10649985
Ki (binding)	= 6 nM	Inhibitory activity against human carbonic anhydrase II (CA2)	ChEMBL.	10649985
Ki (binding)	= 6 nM	Inhibitory activity against human carbonic anhydrase II (CA2)	ChEMBL.	10649985
Ki (binding)	= 12 nM	Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes	ChEMBL.	10649985
Ki (binding)	= 12 nM	Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes	ChEMBL.	10649985
Ki (binding)	= 15 nM	Inhibitory activity against human carbonic anhydrase I (CA1)	ChEMBL.	10649985
Ki (binding)	= 15 nM	Inhibitory activity against human carbonic anhydrase I (CA1)	ChEMBL.	10649985

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: CHEMBL101190
PubChem: 10746098

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 166771