TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.234 | Formula: C14H13BrN2O3S
H donors: 2 H acceptors: 3 LogP: 1.95 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1Br)S(=O)(=O)N)Cc1ccccc1
InChi: 1S/C14H13BrN2O3S/c15-12-9-11(21(16,19)20)6-7-13(12)17-14(18)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,17,18)(H2,16,19,20)
InChiKey: LBFJKAVSXZGFAX-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 II	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase VII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase VB, mitochondrial	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase VA, mitochondrial	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	carbonic anhydrase II	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 cruzi	carbonic anhydrase-like protein, putative	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
Trypanosoma brucei gambiense	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
Trypanosoma brucei	carbonic anhydrase-like 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
Loa Loa (eye worm)	carbonic anhydrase 3	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
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	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
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	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
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
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], 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 brucei	carbonic anhydrase-like protein	carbonic anhydrase VB, mitochondrial	317 aa	287 aa	24.7 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase VII	208 aa	212 aa	33.0 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %
Leishmania major	carbonic anhydrase-like protein	carbonic anhydrase VA, mitochondrial	305 aa	255 aa	25.9 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0132	0.0277
Echinococcus granulosus	intermediate filament protein	0.0056	0.0377	0.0584
Brugia malayi	MH2 domain containing protein	0.0246	0.2743	0.5949
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0395	0.4608	0.7333
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0132	0.1831
Onchocerca volvulus		0.0056	0.0377	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0082	0.07	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0132	0.0285
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0082	0.07	0.1101
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	0.07	1
Schistosoma mansoni	hypothetical protein	0.0527	0.6256	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0395	0.4608	1
Schistosoma mansoni	carbonic anhydrase-related	0.0168	0.1769	0.2736
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0082	0.07	0.0688
Loa Loa (eye worm)	carbonic anhydrase 3	0.0395	0.4608	1
Loa Loa (eye worm)	intermediate filament protein	0.0056	0.0377	0.0819
Schistosoma mansoni	peptidase Clp (S14 family)	0.0082	0.07	0.1006
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0168	0.1769	0.3833
Echinococcus multilocularis	lamin	0.0056	0.0377	0.0365
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0395	0.4608	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0054	0.0346	0.0334
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0079	0.0162
Schistosoma mansoni	carbonic anhydrase-related	0.0168	0.1769	0.2736
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0132	0.0285
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.0955	0.2065
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0132	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	0.07	0.5
Echinococcus granulosus	carbonic anhydrase	0.0168	0.1769	0.2813
Schistosoma mansoni	carbonic anhydrase	0.0168	0.1769	0.2736
Loa Loa (eye worm)	hypothetical protein	0.0082	0.07	0.1519
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0395	0.4608	0.7333
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0132	0.1555
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1769	0.3839
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0079	0.0171
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.0955	0.2065
Echinococcus multilocularis	geminin	0.0527	0.6256	0.6251
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0395	0.4608	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0132	0.0277
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0132	0.0277
Schistosoma mansoni	hypothetical protein	0.007	0.0549	0.0762
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.0955	0.2072
Echinococcus granulosus	peptidase Clp S14 family	0.0054	0.0346	0.0534
Schistosoma mansoni	lamin	0.0056	0.0377	0.0483
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0132	0.1555
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0955	0.2072
Onchocerca volvulus		0.0056	0.0377	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0082	0.07	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	0.07	0.3943
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0132	0.019
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0054	0.0346	0.4744
Leishmania major	hypothetical protein, conserved	0.0037	0.0132	0.0277
Toxoplasma gondii	hypothetical protein	0.0168	0.1769	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0079	0.0066
Plasmodium falciparum	carbonic anhydrase	0.0168	0.1769	1
Echinococcus granulosus	lamin dm0	0.0056	0.0377	0.0584
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.0549	0.1184
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0054	0.0346	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0132	0.0285
Toxoplasma gondii	ABC1 family protein	0.0037	0.0132	0.0722
Brugia malayi	intermediate filament protein	0.0056	0.0377	0.0811
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0079	0.0066
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0132	0.0285
Echinococcus granulosus	carbonic anhydrase	0.0168	0.1769	0.2813
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0132	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0132	0.0277
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0132	0.0086
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0054	0.0346	0.0869
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0395	0.4608	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0377	0.0819
Brugia malayi	Probable ClpP-like protease	0.0082	0.07	0.1512
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	0.07	0.5
Leishmania major	carbonic anhydrase-like protein	0.0395	0.4608	1
Schistosoma mansoni	lamin	0.0056	0.0377	0.0483
Brugia malayi	beta-lactamase family protein	0.0037	0.0132	0.0277
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0395	0.4608	1
Echinococcus multilocularis	carbonic anhydrase	0.0168	0.1769	0.1759
Schistosoma mansoni	carbonic anhydrase-related	0.0168	0.1769	0.2736
Schistosoma mansoni	hypothetical protein	0.0168	0.1769	0.2736
Echinococcus multilocularis	musashi	0.0056	0.0377	0.0365
Echinococcus granulosus	geminin	0.0527	0.6256	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0028	0.0027	0.0129
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0056	0.0377	0.0819
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0082	0.07	0.3943
Brugia malayi	beta-lactamase	0.0037	0.0132	0.0277
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0132	0.0285
Echinococcus granulosus	carbonic anhydrase II	0.0395	0.4608	0.7361
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0168	0.1769	0.3833
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1769	0.3839
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.003	0.005	0.0109
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0079	0.0105
Brugia malayi	cytoplasmic intermediate filament protein	0.003	0.005	0.01
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0079	0.0066
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	0.07	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0364	0.0791
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	0.07	0.3943
Schistosoma mansoni	intermediate filament proteins	0.0056	0.0377	0.0483
Echinococcus granulosus	lamin	0.0056	0.0377	0.0584
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0168	0.1769	0.3833
Echinococcus multilocularis	carbonic anhydrase II	0.0395	0.4608	0.4601
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1769	0.3839
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0079	0.0162
Loa Loa (eye worm)	MH2 domain-containing protein	0.0246	0.2743	0.5953
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0168	0.1769	0.3833
Trypanosoma brucei	carbonic anhydrase-like protein	0.0395	0.4608	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0132	0.0285
Loa Loa (eye worm)	hypothetical protein	0.007	0.0549	0.1192
Echinococcus multilocularis	lamin dm0	0.0056	0.0377	0.0365
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0082	0.07	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0013	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0004	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0132	0.0285
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0132	0.5
Echinococcus granulosus	carbonic anhydrase	0.0168	0.1769	0.2813
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0132	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0132	0.0119
Echinococcus multilocularis	carbonic anhydrase	0.0168	0.1769	0.1759
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0132	0.0086
Brugia malayi	Intermediate filament tail domain containing protein	0.0056	0.0377	0.0811
Loa Loa (eye worm)	transcription factor SMAD2	0.0246	0.2743	0.5953
Echinococcus multilocularis	carbonic anhydrase	0.0168	0.1769	0.1759
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0132	0.5
Schistosoma mansoni	hypothetical protein	0.0527	0.6256	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0079	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0132	0.0285
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0132	0.0277
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0082	0.07	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0028	0.0027	0.0328
Echinococcus granulosus	GPCR family 2	0.0032	0.0079	0.0105
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0234	0.2602	1
Trichomonas vaginalis	esterase, putative	0.0037	0.0132	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0079	0.0105
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0168	0.1769	0.3833
Toxoplasma gondii	hypothetical protein	0.0028	0.0027	0.0129
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0168	0.1769	0.3839

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5.3 nM	Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method	ChEMBL.	19435663
Ki (binding)	= 5.9 nM	Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay	ChEMBL.	19539481
Ki (binding)	= 7.1 nM	Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay	ChEMBL.	19539481
Ki (binding)	= 263 nM	Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay	ChEMBL.	19539481
Ki (binding)	= 263 nM	Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method	ChEMBL.	19435663
Ki (binding)	= 395 nM	Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay	ChEMBL.	19539481
Ki (binding)	= 395 nM	Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method	ChEMBL.	19435663

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: CHEMBL574021

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 1073404