TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.356 | Formula: C16H13N3O6S
H donors: 1 H acceptors: 6 LogP: 1.25 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1c2cc(ccc2C(=O)N1CCc1ccc(cc1)S(=O)(=O)N)[N+](=O)[O-]
InChi: 1S/C16H13N3O6S/c17-26(24,25)12-4-1-10(2-5-12)7-8-18-15(20)13-6-3-11(19(22)23)9-14(13)16(18)21/h1-6,9H,7-8H2,(H2,17,24,25)
InChiKey: NGYUNTRTFWIHLQ-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 IX	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XII	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	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 congolense	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
Brugia malayi	Putative carbonic anhydrase 5 precursor	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 brucei	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
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
Echinococcus granulosus	carbonic anhydrase II	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
Leishmania donovani	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
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

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 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 cruzi	carbonic anhydrase-like protein, putative	carbonic anhydrase XII	354 aa	295 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0134	0.2909	0.4663
Echinococcus granulosus	carbonic anhydrase	0.0134	0.2909	0.1304
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.2909	0.4949
Toxoplasma gondii	hypothetical protein	0.0134	0.2909	1
Mycobacterium ulcerans	polyketide synthase Pks13	0.0114	0.2369	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.0248	0.5878	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0061	0.0999	0.4155
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0081	0.1511	0.6337
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0055	0.0828	0.3495
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0081	0.1511	0.6376
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.2909	0.1304
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0076	0.1387	0.236
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.2909	0.1304
Schistosoma mansoni	carbonic anhydrase	0.0134	0.2909	0.2909
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.005	0.0715	0.2981
Leishmania major	carbonic anhydrase-like protein	0.0248	0.5878	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0514	0.0358
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0114	0.2369	1
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.2909	0.2909
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0081	0.1511	0.6337
Echinococcus granulosus	carbonic anhydrase	0.0134	0.2909	0.1304
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0026	0.0084	0.0356
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0076	0.1387	0.5834
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0071	0.1257	0.1693
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0248	0.5878	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.2909	0.4663
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0081	0.1511	0.6376
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.5878	0.5878
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0049	0.069	0.1137
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0012	0.0021
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.5878	0.5878
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.5878	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.2909	0.2909
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0024	0.0026	0.0108
Schistosoma mansoni	protein phosphatase 1 inhibitor potentiated by protein kinase C	0.0094	0.1845	0.1845
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0114	0.2369	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0076	0.1387	0.5834
Mycobacterium ulcerans	polyketide synthase Pks9	0.005	0.0715	0.2981
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0076	0.1387	0.5856
Brugia malayi	hypothetical protein	0.0094	0.1845	0.3139
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0043	0.0531	0.224
Loa Loa (eye worm)	hypothetical protein	0.0128	0.2737	0.4355
Mycobacterium ulcerans	fatty acid synthase Fas	0.0024	0.0026	0.0056
Echinococcus granulosus	carbonic anhydrase II	0.0248	0.5878	0.4945
Loa Loa (eye worm)	hypothetical protein	0.0134	0.2909	0.4663
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0076	0.1387	0.581
Onchocerca volvulus		0.0094	0.1845	0.3412
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0081	0.1511	0.6357
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.005	0.0715	0.2941
Toxoplasma gondii	type I fatty acid synthase, putative	0.0081	0.1511	0.4415
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.2909	0.2909
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0144	0.3165	0.5385
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0061	0.0999	0.4188
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0076	0.1387	0.5856
Echinococcus granulosus	carbonic anhydrase	0.0134	0.2909	0.1304
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0031	0.0205	0.0864
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.5878	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0081	0.1511	0.6357
Toxoplasma gondii	type I fatty acid synthase, putative	0.0054	0.0815	0.1637
Mycobacterium leprae	Polyketide synthase Pks13	0.0114	0.2369	1
Onchocerca volvulus	Fatty acid synthase homolog	0.0137	0.2981	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.2909	0.4949
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0062	0.1026	0.4329
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0076	0.1387	0.5834
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.2909	0.4949
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0081	0.1511	0.6337
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0061	0.0999	0.4188
Loa Loa (eye worm)	hypothetical protein	0.0134	0.2909	0.4663
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.2909	0.4949
Brugia malayi	AMP-binding enzyme family protein	0.0071	0.1257	0.2138
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0071	0.1257	0.5305
Onchocerca volvulus		0.0132	0.2858	0.9285
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0063	0.1056	0.4398
Trypanosoma brucei	carbonic anhydrase-like protein	0.0248	0.5878	0.5
Mycobacterium ulcerans	thioesterase TesA	0.0063	0.1056	0.443
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0063	0.1056	0.4459
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.5878	1
Schistosoma mansoni	hypothetical protein	0.0134	0.2909	0.2909
Mycobacterium ulcerans	thioesterase	0.0063	0.1056	0.443
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0076	0.1387	0.5834
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.2909	0.1304
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1845	0.2751
Loa Loa (eye worm)	fatty acid synthase	0.0075	0.1361	0.188
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0074	0.1327	0.5599
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0081	0.1511	0.6376
Echinococcus multilocularis	carbonic anhydrase II	0.0248	0.5878	0.4945
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0076	0.1387	0.5856
Mycobacterium ulcerans	polyketide synthase	0.0076	0.1387	0.5834
Mycobacterium ulcerans	polyketide synthase	0.0081	0.1511	0.6357
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0076	0.1387	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0074	0.1327	0.5599
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.5878	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.2909	0.4949
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.0023	0.0012	0.0052
Plasmodium falciparum	carbonic anhydrase	0.0134	0.2909	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 295 nM	Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay	ChEMBL.	24513184
Ki (binding)	= 589 nM	Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay	ChEMBL.	24513184
Ki (binding)	= 620 nM	Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydration assay	ChEMBL.	24513184
Ki (binding)	> 10000 nM	Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydration assay	ChEMBL.	24513184

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: CHEMBL3113927

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 1831796