TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.347 | Formula: C15H13N3O3S
H donors: 3 H acceptors: 3 LogP: 1.45 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)S(=O)(=O)N
InChi: 1S/C15H13N3O3S/c16-15(19)14-13(9-4-2-1-3-5-9)11-8-10(22(17,20)21)6-7-12(11)18-14/h1-8,18H,(H2,16,19)(H2,17,20,21)
InChiKey: QMGMALTZHHCWGS-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
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)		References
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase II	Starlite/ChEMBL	References
Mycobacterium tuberculosis	Beta-carbonic anhydrase		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_129533	All targets in OG5_129533
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	Get druggable targets OG5_127628	All targets in OG5_127628
Candida albicans	hypothetical protein	Get druggable targets OG5_135410	All targets in OG5_135410
Theileria parva	sulfate transporter, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Echinococcus multilocularis	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	Get druggable targets OG5_129533	All targets in OG5_129533
Loa Loa (eye worm)	carbonic anhydrase 3	Get druggable targets OG5_127628	All targets in OG5_127628
Plasmodium vivax	sulfate transporter, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Leishmania braziliensis	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Mycobacterium tuberculosis	Probable conserved transmembrane protein	Get druggable targets OG5_129533	All targets in OG5_129533
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Plasmodium berghei	inorganic anion antiporter, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	Get druggable targets OG5_129533	All targets in OG5_129533
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 infantum	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
Brugia malayi	Putative carbonic anhydrase 5 precursor	Get druggable targets OG5_127628	All targets in OG5_127628
Mycobacterium ulcerans	carbonic anhydrase	Get druggable targets OG5_135410	All targets in OG5_135410
Leishmania mexicana	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Mycobacterium ulcerans	integral membrane transporter	Get druggable targets OG5_129533	All targets in OG5_129533
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Plasmodium knowlesi	sulfate transporter, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Plasmodium yoelii	sulfate permease family protein	Get druggable targets OG5_129533	All targets in OG5_129533
Leishmania donovani	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	Get druggable targets OG5_129533	All targets in OG5_129533
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Candida albicans	hypothetical protein	Get druggable targets OG5_135410	All targets in OG5_135410
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
Chlamydia trachomatis	sulfate transporter	Get druggable targets OG5_129533	All targets in OG5_129533
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Get druggable targets OG5_127628	All targets in OG5_127628
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_135410	All targets in OG5_135410
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	Get druggable targets OG5_129533	All targets in OG5_129533
Trypanosoma brucei gambiense	hypothetical protein, conserved	Get druggable targets OG5_129533	All targets in OG5_129533
Mycobacterium leprae	Probable transmembrane transport protein	Get druggable targets OG5_129533	All targets in OG5_129533
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Echinococcus granulosus	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	hypothetical protein, conserved	Get druggable targets OG5_129533	All targets in OG5_129533
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_135410	All targets in OG5_135410
Trypanosoma brucei gambiense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Mycobacterium tuberculosis	Beta-carbonic anhydrase	Get druggable targets OG5_135410	All targets in OG5_135410
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	Get druggable targets OG5_129533	All targets in OG5_129533
Babesia bovis	sulfate transporter, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Trypanosoma congolense	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	Get druggable targets OG5_129533	All targets in OG5_129533

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	carbonic anhydrase II	0.0181	0.1358	1
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.002	0.0044	0.0314
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0181	0.1358	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0122	0.0897
Onchocerca volvulus	Putative organic anion transporter	0.003	0.0122	0.0421
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.002	0.0044	0.1003
Loa Loa (eye worm)	agrin synaptic family protein	0.002	0.0044	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0426	0.3137
Brugia malayi	hypothetical protein	0.003	0.0122	0.089
Giardia lamblia	MRP-like ABC transporter	0.0015	0.0001	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0001	0.0007
Giardia lamblia	Multidrug resistance-associated protein 1	0.0015	0.0001	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0181	0.1358	1
Echinococcus granulosus	carbonic anhydrase	0.0067	0.0426	0.3132
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0039	0.0198	0.463
Echinococcus granulosus	follistatin	0.002	0.0044	0.0314
Loa Loa (eye worm)	hypothetical protein	0.002	0.0044	0.0321
Loa Loa (eye worm)	hypothetical protein	0.002	0.0044	0.0321
Loa Loa (eye worm)	hypothetical protein	0.003	0.0122	0.0897
Echinococcus multilocularis	expressed protein	0.002	0.0044	0.0314
Toxoplasma gondii	hypothetical protein	0.0067	0.0426	1
Echinococcus multilocularis	carbonic anhydrase	0.0067	0.0426	0.3132
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.003	0.0122	0.0897
Onchocerca volvulus	Putative organic anion transporter	0.003	0.0122	0.0421
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0039	0.0198	0.145
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0039	0.0198	0.145
Echinococcus granulosus	carbonic anhydrase II	0.0181	0.1358	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0067	0.0426	0.3132
Trichomonas vaginalis	conserved hypothetical protein	0.1234	1	0.5
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.003	0.0122	0.089
Schistosoma mansoni	organic anion transporter	0.003	0.0122	0.089
Chlamydia trachomatis	sulfate transporter	0.0039	0.0198	0.5
Brugia malayi	sodium-independent organic anion transporter family protein	0.003	0.0122	0.089
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.002	0.0044	0.0321
Onchocerca volvulus	Putative organic anion transporter	0.003	0.0122	0.0421
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0181	0.1358	1
Echinococcus multilocularis	carbonic anhydrase	0.0067	0.0426	0.3132
Onchocerca volvulus	Putative sulfate transporter	0.0247	0.1899	1
Plasmodium vivax	sulfate transporter, putative	0.0039	0.0198	0.5
Entamoeba histolytica	carbonic anhydrase, putative	0.006	0.0364	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0122	0.0897
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0181	0.1358	1
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.002	0.0044	0.1003
Brugia malayi	sodium-independent organic anion transporter family protein	0.003	0.0122	0.089
Echinococcus multilocularis	follistatin	0.002	0.0044	0.0314
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0039	0.0198	0.145
Schistosoma mansoni	carbonic anhydrase	0.0067	0.0426	0.3132
Giardia lamblia	ABC transporter, putative	0.0015	0.0001	1
Echinococcus granulosus	agrin	0.002	0.0044	0.0314
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.002	0.0044	0.0314
Schistosoma mansoni	organic anion transporter	0.003	0.0122	0.089
Schistosoma mansoni	carbonic anhydrase-related	0.0067	0.0426	0.3132
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.002	0.0044	0.1003
Echinococcus granulosus	carbonic anhydrase	0.0067	0.0426	0.3132
Echinococcus granulosus	carbonic anhydrase	0.0067	0.0426	0.3132
Loa Loa (eye worm)	hypothetical protein	0.002	0.0044	0.0321
Brugia malayi	hypothetical protein	0.003	0.0122	0.089
Plasmodium falciparum	carbonic anhydrase	0.0067	0.0426	1
Onchocerca volvulus		0.003	0.0122	0.0421
Mycobacterium ulcerans	carbonic anhydrase	0.006	0.0364	0.0169
Echinococcus granulosus	Solute carrier organic anion transporter family	0.003	0.0122	0.089
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.002	0.0044	0.0314
Loa Loa (eye worm)	hypothetical protein	0.003	0.0122	0.0897
Brugia malayi	secreted modular calcium-binding protein 1	0.002	0.0044	0.0314
Trichomonas vaginalis	conserved hypothetical protein	0.1234	1	0.5
Onchocerca volvulus		0.003	0.0122	0.0421
Toxoplasma gondii	transporter, major facilitator family protein	0.003	0.0122	0.2841
Onchocerca volvulus		0.003	0.0122	0.0421
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0181	0.1358	1
Schistosoma mansoni	agrin	0.002	0.0044	0.0314
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0067	0.0426	0.3132
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0001	0.0007
Loa Loa (eye worm)	hypothetical protein	0.003	0.0122	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0426	0.3137
Schistosoma mansoni	follistatin	0.002	0.0044	0.0314
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0015	0.0001	0.0007
Trypanosoma brucei	carbonic anhydrase-like protein	0.0181	0.1358	1
Onchocerca volvulus		0.003	0.0122	0.0421
Leishmania major	carbonic anhydrase family protein, putative	0.006	0.0364	0.2673
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.002	0.0044	0.0314
Onchocerca volvulus		0.003	0.0122	0.0421
Giardia lamblia	Multidrug resistance-associated protein 1	0.0015	0.0001	1
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1175	0.9512	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0067	0.0426	0.3137
Echinococcus multilocularis	agrin	0.002	0.0044	0.0314
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.003	0.0122	0.089
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0344	0.2701	0.0669
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0181	0.1358	1
Trypanosoma cruzi	MFS transporter, putative	0.003	0.0122	0.089
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0067	0.0426	0.3132
Loa Loa (eye worm)	hypothetical protein	0.003	0.0122	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0426	0.3137
Echinococcus multilocularis	carbonic anhydrase	0.0067	0.0426	0.3132
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0067	0.0426	0.3132
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0067	0.0426	0.3132
Loa Loa (eye worm)	hypothetical protein	0.002	0.0044	0.0321
Schistosoma mansoni	carbonic anhydrase	0.006	0.0364	0.2673
Schistosoma mansoni	carbonic anhydrase-related	0.0067	0.0426	0.3132
Leishmania major	carbonic anhydrase-like protein	0.0181	0.1358	1
Mycobacterium leprae	Probable transmembrane transport protein	0.0285	0.2212	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0122	0.0897
Onchocerca volvulus		0.0247	0.1899	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0181	0.1358	1
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.003	0.0122	0.089
Brugia malayi	sodium-independent organic anion transporter family protein	0.003	0.0122	0.089
Schistosoma mansoni	carbonic anhydrase-related	0.0067	0.0426	0.3132
Schistosoma mansoni	hypothetical protein	0.0067	0.0426	0.3132
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.002	0.0044	0.1003
Brugia malayi	prostaglandin transporter	0.003	0.0122	0.089
Brugia malayi	SPARC precursor	0.002	0.0044	0.0314
Toxoplasma gondii	protease inhibitor PI2	0.002	0.0044	0.1003
Loa Loa (eye worm)	carbonic anhydrase 3	0.0181	0.1358	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.2 nM	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by by stopped flow CO2 hydration assay	ChEMBL.	19438226
Ki (binding)	= 7.5 nM	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay	ChEMBL.	19438226
Ki (binding)	= 31 nM	Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay	ChEMBL.	19438226
Ki (binding)	= 48 nM	Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay	ChEMBL.	19438226

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: CHEMBL512633

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 1011349