TDR Targets

Basic information

Technical information

TDR Targets ID: 354631
Name: 4-tert-butyl-N-(4-sulfamoylphenyl)benzenesulf onamide
MW: 368.471 | Formula: C16H20N2O4S2
H donors: 2 H acceptors: 4 LogP: 2.68 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N)(C)C
InChi: 1S/C16H20N2O4S2/c1-16(2,3)12-4-8-15(9-5-12)24(21,22)18-13-6-10-14(11-7-13)23(17,19)20/h4-11,18H,1-3H3,(H2,17,19,20)
InChiKey: YYGQCFRBGJXGDB-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

ZINC07052275

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Carbonic anhydrase 1	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 cruzi	carbonic anhydrase-like protein, putative	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
Leishmania major	carbonic anhydrase family protein, putative	Get druggable targets OG5_127503	All targets in OG5_127503
Leishmania braziliensis	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
Candida albicans	Involved in protection against oxidative damage	Get druggable targets OG5_127503	All targets in OG5_127503
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
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	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
Entamoeba histolytica	carbonic anhydrase, putative	Get druggable targets OG5_127503	All targets in OG5_127503
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	Get druggable targets OG5_127503	All targets in OG5_127503
Leishmania donovani	carbonic anhydrase family protein, putative	Get druggable targets OG5_127503	All targets in OG5_127503
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	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
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	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
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	Get druggable targets OG5_127628	All targets in OG5_127628
Candida albicans	Involved in protection against oxidative damage	Get druggable targets OG5_127503	All targets in OG5_127503
Leishmania braziliensis	carbonic anhydrase family protein, putative	Get druggable targets OG5_127503	All targets in OG5_127503
Brugia malayi	Putative carbonic anhydrase 5 precursor	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
Leishmania mexicana	carbonic anhydrase family protein, putative	Get druggable targets OG5_127503	All targets in OG5_127503
Mycobacterium ulcerans	carbonic anhydrase	Get druggable targets OG5_127503	All targets in OG5_127503
Trypanosoma brucei gambiense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase	Get druggable targets OG5_127503	All targets in OG5_127503
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	Get druggable targets OG5_127503	All targets in OG5_127503
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Get druggable targets OG5_127503	All targets in OG5_127503
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania infantum	carbonic anhydrase family protein, putative	Get druggable targets OG5_127503	All targets in OG5_127503
Loa Loa (eye worm)	carbonic anhydrase 3	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 congolense	carbonic anhydrase-like protein	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
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	Carbonic anhydrase 1	221 aa	197 aa	27.9 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.025	0.0008	0.0008
Brugia malayi	Pleckstrin Homology Domain	0.0273	0.0198	0.0315
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0341	0.0767	0.1274
Echinococcus granulosus	protein kinase c iota type	0.0477	0.1907	0.3188
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0249	0	0.5
Entamoeba histolytica	diacylglycerol kinase, putative	0.025	0.0008	0.0041
Loa Loa (eye worm)	hypothetical protein	0.1419	0.9802	0.9802
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0368	0.0993	0.0993
Schistosoma mansoni	unc-13 (munc13)	0.0269	0.017	0.0258
Echinococcus multilocularis	unc 13 (munc13)	0.0269	0.017	0.0272
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0837	0.4923	0.8253
Echinococcus granulosus	protein kinase C gamma type	0.0586	0.2827	0.4733
Echinococcus multilocularis	RNA directed DNA polymerase	0.0341	0.0767	0.1274
Loa Loa (eye worm)	raf kinase	0.025	0.0008	0.0008
Echinococcus granulosus	Protein kinase C brain isozyme	0.0837	0.4923	0.8253
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.025	0.0008	0.0008
Schistosoma mansoni	serine/threonine protein kinase	0.0258	0.0072	0.0102
Echinococcus multilocularis	serine threonine protein kinase	0.0586	0.2827	0.4733
Trichomonas vaginalis	AGC family protein kinase	0.0249	0	0.5
Schistosoma mansoni	protein kinase C mu	0.0999	0.6281	1
Loa Loa (eye worm)	hypothetical protein	0.0273	0.0198	0.0198
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0258	0.0072	0.0072
Brugia malayi	RhoGAP domain containing protein	0.025	0.0008	0.0013
Brugia malayi	protein kinase C3,putative	0.0258	0.0072	0.0115
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0275	0.0219	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.0008	0.0008
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.025	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.025	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.025	0.0008	0.0008
Brugia malayi	RhoGEF domain containing protein	0.025	0.0008	0.0013
Entamoeba histolytica	carbonic anhydrase, putative	0.0275	0.0219	0.1065
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0691	0.3705	0.6208
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0258	0.0072	0.0107
Trichomonas vaginalis	AGC family protein kinase	0.0249	0	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0477	0.1907	0.3188
Trichomonas vaginalis	AGC family protein kinase	0.0249	0	0.5
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0999	0.6281	1
Onchocerca volvulus		0.1192	0.7904	1
Mycobacterium ulcerans	carbonic anhydrase	0.0275	0.0219	0.5
Echinococcus granulosus	RNA directed DNA polymerase	0.0341	0.0767	0.1274
Schistosoma mansoni	serine/threonine protein kinase	0.0837	0.4923	0.7836
Loa Loa (eye worm)	RasGEF domain-containing protein	0.025	0.0008	0.0008
Brugia malayi	protein kinase C II.	0.0961	0.5964	0.9494
Onchocerca volvulus		0.0991	0.6217	0.7819
Trichomonas vaginalis	AGC family protein kinase	0.0249	0	0.5
Brugia malayi	diacylglycerol kinase	0.025	0.0008	0.0013
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0269	0.017	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0341	0.0767	0.0767
Brugia malayi	Protein kinase domain containing protein	0.0258	0.0072	0.0115
Brugia malayi	Ras association domain family 1 isoform A	0.025	0.0008	0.0013
Brugia malayi	Variant SH3 domain containing protein	0.025	0.0008	0.0013
Loa Loa (eye worm)	hypothetical protein	0.1192	0.7904	0.7904
Brugia malayi	C1-like domain containing protein	0.0999	0.6281	1
Toxoplasma gondii	diacylglycerol kinase, putative	0.025	0.0008	0.5
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0961	0.5964	0.5964
Loa Loa (eye worm)	hypothetical protein	0.1192	0.7904	0.7904
Echinococcus granulosus	serine:threonine protein kinase N2	0.0472	0.1871	0.3127
Loa Loa (eye worm)	hypothetical protein	0.0991	0.6217	0.6217
Schistosoma mansoni	atypical protein kinase C	0.0477	0.1907	0.3027
Schistosoma mansoni	carbonic anhydrase	0.0275	0.0219	0.0336
Onchocerca volvulus		0.0741	0.4121	0.5109
Loa Loa (eye worm)	hypothetical protein	0.0741	0.4121	0.4121
Loa Loa (eye worm)	hypothetical protein	0.025	0.0008	0.0008
Schistosoma mansoni	serine/threonine protein kinase	0.0258	0.0072	0.0102
Loa Loa (eye worm)	hypothetical protein	0.025	0.0008	0.0008
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.025	0.0008	0.0008
Schistosoma mansoni	protein kinase C	0.0269	0.017	0.0258
Echinococcus granulosus	unc 13 munc13	0.0269	0.017	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0591	0.2863	0.2863
Leishmania major	carbonic anhydrase family protein, putative	0.0275	0.0219	0.5
Schistosoma mansoni	vav2	0.0273	0.0198	0.0302
Trichomonas vaginalis	AGC family protein kinase	0.0249	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0249	0	0.5
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0258	0.0072	0.0107
Schistosoma mansoni	serine/threonine protein kinase	0.0961	0.5964	0.9494
Echinococcus granulosus	protein kinase c epsilon type	0.0961	0.5964	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.025	0.0008	0.0041
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0495	0.206	1
Trichomonas vaginalis	AGC family protein kinase	0.0249	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0741	0.4121	0.4121
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0269	0.017	0.0272
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0748	0.4185	0.4185
Brugia malayi	Protein kinase c protein 2	0.0618	0.3089	0.4918
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0999	0.6281	0.6281
Schistosoma mansoni	serine/threonine protein kinase	0.0837	0.4923	0.7836
Brugia malayi	diacylglycerol kinase	0.025	0.0008	0.0013
Loa Loa (eye worm)	hypothetical protein	0.1014	0.6407	0.6407
Echinococcus multilocularis	protein kinase c epsilon type	0.0961	0.5964	1
Schistosoma mansoni	unc-13 (munc13)	0.0269	0.017	0.0258
Loa Loa (eye worm)	hypothetical protein	0.1192	0.7904	0.7904
Echinococcus multilocularis	myotubularin protein 13	0.0273	0.0198	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0269	0.017	0.017
Entamoeba histolytica	hypothetical protein	0.025	0.0008	0.0041
Brugia malayi	RhoGAP domain containing protein	0.025	0.0008	0.0013
Trichomonas vaginalis	AGC family protein kinase	0.0249	0	0.5
Onchocerca volvulus		0.1014	0.6407	0.8064
Echinococcus granulosus	myotubularin protein 13	0.0273	0.0198	0.0318

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 60 nM	Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay	ChEMBL.	16539401
Ki (binding)	= 60 nM	Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay	ChEMBL.	16539401
Ki (binding)	= 119 nM	Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay	ChEMBL.	16539401
Ki (binding)	= 119 nM	Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay	ChEMBL.	16539401
Ki (binding)	= 13000 nM	Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay	ChEMBL.	16539401
Ki (binding)	= 13000 nM	Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay	ChEMBL.	16539401
Kinact (binding)	= 60 nM	Inhibition of Helicobacter pylori alpha carbonic anhydrase by stopped-flow CO2 hydrase assay	ChEMBL.	17482815
Kinact (binding)	= 119 nM	Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay	ChEMBL.	17482815
Kinact (binding)	= 119 nM	Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay	ChEMBL.	17482815
Kinact (binding)	= 150 nM	Inhibition of Helicobacter pylori beta carbonic anhydrase by stopped-flow CO2 hydrase assay	ChEMBL.	17482815
Kinact (binding)	= 13000 nM	Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay	ChEMBL.	17482815
Kinact (binding)	= 13000 nM	Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay	ChEMBL.	17482815
Ratio Ki (binding)	= 1.98	Selectivity ratio for human carbonic anhydrase 2 over Helicobacter pylori carbonic anhydrase	ChEMBL.	16539401

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: CHEMBL203498
PubChem: 3683067

Bibliographic References

2 literature references were 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 354631