TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.335 | Formula: C14H13N3O6S
H donors: 3 H acceptors: 6 LogP: 0.43 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(n1)C(=O)O)NOCc1ccc(cc1)S(=O)(=O)N
InChi: 1S/C14H13N3O6S/c15-24(21,22)10-6-4-9(5-7-10)8-23-17-13(18)11-2-1-3-12(16-11)14(19)20/h1-7H,8H2,(H,17,18)(H,19,20)(H2,15,21,22)
InChiKey: RTGZVUVCMOWLGP-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
Bos taurus	Carbonic anhydrase IV	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	carbonic anhydrase-like protein	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 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
Leishmania mexicana	carbonic anhydrase-like protein	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 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
Echinococcus multilocularis	carbonic anhydrase II	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 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
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
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	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 congolense	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania mexicana	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	287 aa	26.8 %
Leishmania infantum	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	277 aa	26.7 %
Loa Loa (eye worm)	hypothetical protein	Carbonic anhydrase IV	312 aa	268 aa	25.4 %
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 I	261 aa	281 aa	25.3 %
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Carbonic anhydrase IV	312 aa	253 aa	26.9 %
Onchocerca volvulus		Carbonic anhydrase IV	312 aa	252 aa	23.4 %
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Carbonic anhydrase IV	312 aa	264 aa	25.4 %
Echinococcus multilocularis	carbonic anhydrase	Carbonic anhydrase IV	312 aa	259 aa	30.1 %
Echinococcus granulosus	carbonic anhydrase	Carbonic anhydrase IV	312 aa	304 aa	29.6 %
Schistosoma mansoni	carbonic anhydrase-related	Carbonic anhydrase IV	312 aa	265 aa	26.0 %
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 %
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Carbonic anhydrase IV	312 aa	322 aa	28.3 %
Leishmania braziliensis	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	277 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	carbonic anhydrase	0.0101	0.4213	0.3066
Echinococcus granulosus	carbonic anhydrase II	0.0214	1	1
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0148	0.6624	0.5955
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0148	0.6624	0.5955
Plasmodium falciparum	glycogen synthase kinase 3	0.0148	0.6624	1
Plasmodium falciparum	lysophospholipase, putative	0.008	0.3181	0.4376
Mycobacterium ulcerans	hypothetical protein	0.008	0.3181	0.5
Toxoplasma gondii	hypothetical protein	0.0101	0.4213	0.6062
Giardia lamblia	Kinase, CMGC GSK	0.0148	0.6624	0.5
Loa Loa (eye worm)	carbonic anhydrase 3	0.0214	1	1
Echinococcus multilocularis	protein kinase shaggy	0.0148	0.6624	0.5955
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0101	0.4213	0.4213
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0148	0.6624	0.6446
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0148	0.6624	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0148	0.6624	0.6446
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0148	0.6624	0.6446
Trichomonas vaginalis	CMGC family protein kinase	0.0148	0.6624	1
Brugia malayi	hypothetical protein	0.0028	0.0502	0.0502
Schistosoma mansoni	carbonic anhydrase-related	0.0101	0.4213	0.3066
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1655	0.1655
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0214	1	1
Echinococcus multilocularis	carbonic anhydrase	0.0101	0.4213	0.3066
Entamoeba histolytica	protein kinase domain containing protein	0.0148	0.6624	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0101	0.4213	0.4213
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0101	0.4213	0.4213
Mycobacterium ulcerans	lysophospholipase	0.008	0.3181	0.5
Schistosoma mansoni	hypothetical protein	0.0101	0.4213	0.3066
Schistosoma mansoni	carbonic anhydrase	0.0101	0.4213	0.3066
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0101	0.4213	0.4213
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0214	1	1
Echinococcus granulosus	carbonic anhydrase	0.0101	0.4213	0.3066
Entamoeba histolytica	protein kinase, putative	0.0148	0.6624	1
Trypanosoma brucei	monoglyceride lipase, putative	0.008	0.3181	0.2821
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0101	0.4213	0.4213
Plasmodium vivax	PST-A protein	0.008	0.3181	0.4376
Brugia malayi	intracellular kinase	0.0148	0.6624	0.6624
Echinococcus multilocularis	carbonic anhydrase II	0.0214	1	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0214	1	1
Leishmania major	monoglyceride lipase, putative	0.008	0.3181	0.2821
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0214	1	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0148	0.6624	0.5955
Schistosoma mansoni	carbonic anhydrase-related	0.0101	0.4213	0.3066
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1655	0.1214
Leishmania major	carbonic anhydrase-like protein	0.0214	1	1
Plasmodium falciparum	esterase, putative	0.008	0.3181	0.4376
Mycobacterium tuberculosis	Possible lysophospholipase	0.008	0.3181	0.5
Plasmodium falciparum	lysophospholipase, putative	0.008	0.3181	0.4376
Plasmodium falciparum	carbonic anhydrase	0.0101	0.4213	0.6062
Loa Loa (eye worm)	hypothetical protein	0.0101	0.4213	0.3907
Trypanosoma brucei	protein kinase, putative	0.0148	0.6624	0.6446
Plasmodium falciparum	lysophospholipase, putative	0.008	0.3181	0.4376
Echinococcus multilocularis	carbonic anhydrase	0.0101	0.4213	0.3066
Trypanosoma brucei	monoglyceride lipase, putative	0.008	0.3181	0.2821
Entamoeba histolytica	protein kinase domain containing protein	0.0148	0.6624	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0214	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0101	0.4213	0.3066
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0148	0.6624	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0214	1	1
Onchocerca volvulus		0.0148	0.6624	0.5
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0214	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0148	0.6624	1
Giardia lamblia	Kinase, CMGC GSK	0.0148	0.6624	0.5
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.008	0.3181	0.5
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0148	0.6624	0.6446
Echinococcus granulosus	carbonic anhydrase	0.0101	0.4213	0.3066
Echinococcus granulosus	protein kinase shaggy	0.0148	0.6624	0.5955
Trypanosoma cruzi	monoglyceride lipase, putative	0.008	0.3181	0.2821
Loa Loa (eye worm)	hypothetical protein	0.0101	0.4213	0.3907
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0101	0.4213	0.3907
Loa Loa (eye worm)	hypothetical protein	0.0101	0.4213	0.3907
Echinococcus multilocularis	carbonic anhydrase	0.0101	0.4213	0.3066

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 20 nM	Inhibitory activity against human recombinant carbonic anhydrase II	ChEMBL.	10411484
Ki (binding)	= 20 nM	Inhibitory activity against human recombinant carbonic anhydrase II	ChEMBL.	10411484
Ki (binding)	= 120 nM	Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).	ChEMBL.	10411484
Ki (binding)	= 120 nM	Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).	ChEMBL.	10411484
Ki (binding)	= 2050 nM	Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).	ChEMBL.	10411484
Ki (binding)	= 2050 nM	Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).	ChEMBL.	10411484

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: CHEMBL280071

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 145208