TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.335 | Formula: C14H12N4O3S
H donors: 3 H acceptors: 4 LogP: 0.77 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)NC(=O)Nc1ccc(cc1)S(=O)(=O)N
InChi: 1S/C14H12N4O3S/c15-9-10-1-3-11(4-2-10)17-14(19)18-12-5-7-13(8-6-12)22(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19)
InChiKey: JRBZWDBVXZBLDZ-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 XII	Starlite/ChEMBL	References
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)		References
Homo sapiens	carbonic anhydrase IX	Starlite/ChEMBL	References
Mycobacterium tuberculosis	Beta-carbonic anhydrase		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
Echinococcus multilocularis	carbonic anhydrase 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 brucei	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
Leishmania infantum	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Mycobacterium tuberculosis	Probable conserved transmembrane protein	Get druggable targets OG5_129533	All targets in OG5_129533
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	Get druggable targets OG5_129533	All targets in OG5_129533
Neospora caninum	hypothetical 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 brucei gambiense	hypothetical protein, conserved	Get druggable targets OG5_129533	All targets in OG5_129533
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
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_135410	All targets in OG5_135410
Trypanosoma congolense	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
Loa Loa (eye worm)	carbonic anhydrase 3	Get druggable targets OG5_127628	All targets in OG5_127628
Plasmodium yoelii	sulfate permease family protein	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
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	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
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	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 brucei gambiense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Mycobacterium ulcerans	carbonic anhydrase	Get druggable targets OG5_135410	All targets in OG5_135410
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	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
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	Get druggable targets OG5_129533	All targets in OG5_129533
Theileria parva	sulfate transporter, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Trypanosoma congolense	hypothetical protein, conserved	Get druggable targets OG5_129533	All targets in OG5_129533
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	Get druggable targets OG5_129533	All targets in OG5_129533
Candida albicans	hypothetical protein	Get druggable targets OG5_135410	All targets in OG5_135410
Plasmodium berghei	inorganic anion antiporter, putative	Get druggable targets OG5_129533	All targets in OG5_129533
Plasmodium vivax	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
Leishmania major	carbonic anhydrase-like protein	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
Candida albicans	hypothetical protein	Get druggable targets OG5_135410	All targets in OG5_135410
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	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
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	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
Leishmania donovani	carbonic anhydrase-like protein	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
Mycobacterium leprae	Probable transmembrane transport protein	Get druggable targets OG5_129533	All targets in OG5_129533
Chlamydia trachomatis	sulfate transporter	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
Mycobacterium tuberculosis	Beta-carbonic anhydrase	Get druggable targets OG5_135410	All targets in OG5_135410
Babesia bovis	sulfate transporter, 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 %
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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0246	0.0047	0.1478
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0391	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	conserved hypothetical protein	0.0246	0.0047	0.0248
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.0051	0.1616
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0391	0.0316	0.0316
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0391	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0391	0.0316	0.0798
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0391	0.0316	0.0978
Onchocerca volvulus		0.0247	0.0049	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0047	0.0248
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0391	0.0316	0.0316
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0391	0.0316	0.0316
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0391	0.0316	1
Onchocerca volvulus	Putative sulfate transporter	0.0247	0.0049	0.5
Leishmania major	hypothetical protein, conserved	0.2036	0.3371	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0391	0.0316	0.0798
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0391	0.0316	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0248	0.0051	0.1616
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0391	0.0316	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.0051	0.1616
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.5608	1	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0391	0.0316	0.0798
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0391	0.0316	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0391	0.0316	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0391	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0391	0.0316	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0246	0.0047	0.1478
Trichomonas vaginalis	conserved hypothetical protein	0.1234	0.1882	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0391	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0391	0.0316	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0248	0.0051	0.1616
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0391	0.0316	0.0316
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0391	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0391	0.0316	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0391	0.0316	0.0798
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Echinococcus granulosus	carbonic anhydrase II	0.0248	0.0051	0.0051
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0344	0.023	0.0669
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0391	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Mycobacterium leprae	Probable transmembrane transport protein	0.0285	0.012	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.1961	0.3232	1
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1175	0.1772	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.0051	0.1616
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.0051	0.0158
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0391	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0391	0.0316	0.0798
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Echinococcus multilocularis	carbonic anhydrase II	0.0248	0.0051	0.0051
Loa Loa (eye worm)	carbonic anhydrase 3	0.0248	0.0051	0.1616
Trichomonas vaginalis	conserved hypothetical protein	0.1234	0.1882	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Giardia lamblia	GTOR	0.0391	0.0316	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trypanosoma cruzi	target of rapamycin kinase 3	0.0391	0.0316	0.0978
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0391	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0047	0.1478
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0391	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Mycobacterium ulcerans	carbonic anhydrase	0.1234	0.1882	0.5
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.0051	0.1616
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.0316	0.168
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.0051	0.0158

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6 nM	Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay	ChEMBL.	21361354
Ki (binding)	= 6.5 nM	Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 min by CO2 hydration assay	ChEMBL.	21361354
Ki (binding)	= 50.2 nM	Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay	ChEMBL.	21145236
Ki (binding)	= 57 nM	Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay	ChEMBL.	21361354
Ki (binding)	= 64.4 nM	Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay	ChEMBL.	21145236
Ki (binding)	= 64.7 nM	Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay	ChEMBL.	21145236
Ki (binding)	= 64.7 nM	Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO2 hydration assay	ChEMBL.	21361354

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: CHEMBL1643300

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 1467404