TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.809 | Formula: C12H10ClN3O3S2
H donors: 1 H acceptors: 5 LogP: 1.65 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(c(c1)S(=O)(=O)N)Cl)CSc1ncccn1
InChi: 1S/C12H10ClN3O3S2/c13-9-3-2-8(6-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
InChiKey: ZHRHWGNFAKOKSF-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 IX	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase VII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XIII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase VI	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase II	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Trypanosoma congolense	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
Leishmania mexicana	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
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
Trypanosoma brucei	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
Brugia malayi	Putative carbonic anhydrase 5 precursor	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
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	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
Leishmania braziliensis	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134970	All targets in OG5_134970
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	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 cruzi	carbonic anhydrase-like protein, 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase XIII	262 aa	260 aa	28.5 %
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	carbonic anhydrase XII	354 aa	295 aa	23.1 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase VI	308 aa	280 aa	27.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	serine:threonine protein kinase N2	0.1718	0.2677	0.4171
Schistosoma mansoni	serine/threonine-protein kinase	0.3471	0.6417	1
Brugia malayi	Protein kinase domain containing protein	0.1718	0.2677	0.2677
Echinococcus multilocularis	nervana 2	0.3294	0.6039	0.9411
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.3331	0.6118	0.9534
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.1718	0.2677	0.4171
Echinococcus granulosus	serine/threonine protein kinase	0.3471	0.6417	1
Echinococcus multilocularis	nervana 2	0.3294	0.6039	0.9411
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.1718	0.2677	0.2677
Trichomonas vaginalis	AGC family protein kinase	0.5152	1	1
Echinococcus granulosus	nervana 2	0.3294	0.6039	0.9411
Trichomonas vaginalis	AGC family protein kinase	0.1858	0.2975	0.051
Brugia malayi	protein kinase C II.	0.1718	0.2677	0.2677
Brugia malayi	Hr1 repeat family protein	0.1718	0.2677	0.2677
Trichomonas vaginalis	AGC family protein kinase	0.5152	1	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.1718	0.2677	0.2677
Loa Loa (eye worm)	AGC/AKT protein kinase	0.5152	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.3294	0.6039	0.9411
Giardia lamblia	Kinase, AGC PKA	0.3331	0.6118	0.5
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.1718	0.2677	0.4171
Loa Loa (eye worm)	AGC/NDR protein kinase	0.1718	0.2677	0.2677
Trichomonas vaginalis	AGC family protein kinase	0.1718	0.2677	0.0107
Leishmania major	carbonic anhydrase-like protein	0.0462	0	0.5
Echinococcus granulosus	NDR protein kinase	0.1718	0.2677	0.4171
Echinococcus granulosus	protein kinase C gamma type	0.1718	0.2677	0.4171
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.1718	0.2677	0.4171
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.1718	0.2677	0.4171
Schistosoma mansoni	atypical protein kinase C	0.1718	0.2677	0.4171
Echinococcus granulosus	protein kinase c iota type	0.1718	0.2677	0.4171
Echinococcus multilocularis	protein kinase c epsilon type	0.1718	0.2677	0.4171
Trichomonas vaginalis	AGC family protein kinase	0.5152	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.3331	0.6118	0.9534
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.3331	0.6118	0.5
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.1718	0.2677	0.2677
Schistosoma mansoni	serine/threonine protein kinase	0.1718	0.2677	0.4171
Echinococcus multilocularis	serine:threonine protein kinase N2	0.1718	0.2677	0.4171
Schistosoma mansoni	serine/threonine protein kinase	0.1718	0.2677	0.4171
Schistosoma mansoni	serine/threonine protein kinase	0.1718	0.2677	0.4171
Schistosoma mansoni	serine/threonine protein kinase	0.1718	0.2677	0.4171
Schistosoma mansoni	serine/threonine kinase	0.1718	0.2677	0.4171
Entamoeba histolytica	protein kinase 2, putative	0.3331	0.6118	0.4699
Echinococcus granulosus	serine threonine protein kinase nrc	0.3331	0.6118	0.9534
Echinococcus granulosus	Glutaredoxin protein 5	0.3294	0.6039	0.9411
Echinococcus multilocularis	serine:threonine protein kinase N2	0.1718	0.2677	0.4171
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.5012	0.9701	0.9701
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.3294	0.6039	0.9411
Entamoeba histolytica	PH domain containing protein kinase, putative	0.3471	0.6417	0.5107
Trichomonas vaginalis	AGC family protein kinase	0.5152	1	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.1718	0.2677	0.4171
Entamoeba histolytica	protein kinase, putative	0.5152	1	1
Trichomonas vaginalis	AGC family protein kinase	0.5152	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1718	0.2677	0.0107
Echinococcus granulosus	protein kinase c epsilon type	0.1718	0.2677	0.4171
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.1718	0.2677	0.4171
Echinococcus granulosus	nervana 2	0.3294	0.6039	0.9411
Loa Loa (eye worm)	hypothetical protein	0.1718	0.2677	0.2677
Schistosoma mansoni	serine/threonine protein kinase	0.1718	0.2677	0.4171
Toxoplasma gondii	AGC kinase	0.5012	0.9701	0.5
Echinococcus multilocularis	rac serine:threonine kinase	0.3471	0.6417	1
Loa Loa (eye worm)	hypothetical protein	0.0949	0.1038	0.1038
Trypanosoma cruzi	Protein kinase B	0.3471	0.6417	1
Echinococcus multilocularis	protein kinase c iota type	0.1718	0.2677	0.4171
Trichomonas vaginalis	AGC family protein kinase	0.1718	0.2677	0.0107
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.1718	0.2677	0.4171
Trichomonas vaginalis	AGC family protein kinase	0.5152	1	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.1718	0.2677	0.4171
Echinococcus multilocularis	serine threonine protein kinase	0.1718	0.2677	0.4171
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.1718	0.2677	0.2677
Entamoeba histolytica	protein kinase, putative	0.5152	1	1
Entamoeba histolytica	protein kinase, putative	0.5012	0.9701	0.9592
Trichomonas vaginalis	AGC family protein kinase	0.5152	1	1
Brugia malayi	Protein kinase domain containing protein	0.1718	0.2677	0.2677
Schistosoma mansoni	serine/threonine-protein kinase	0.3471	0.6417	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.5152	1	1
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.3331	0.6118	0.5
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.3471	0.6417	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.1718	0.2677	0.4171
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.3331	0.6118	0.9534
Echinococcus multilocularis	Glutaredoxin protein 5	0.3294	0.6039	0.9411
Schistosoma mansoni	serine/threonine protein kinase	0.1718	0.2677	0.4171
Entamoeba histolytica	PH domain containing protein kinase, putative	0.3471	0.6417	0.5107
Brugia malayi	p70 ribosomal S6 kinase beta	0.5012	0.9701	0.9701
Schistosoma mansoni	serine/threonine protein kinase	0.1718	0.2677	0.4171
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.1718	0.2677	0.2677

Activities

Activity type	Activity value	Assay description	Source	Reference
K (binding)	= 1.2 10'5/M/s	Binding affinity to human recombinant CA1 expressed in Escherichia coli assessed as association rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
K (binding)	= 1.2 10'5/M/s	Binding affinity to human recombinant CA13 assessed as association rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
K (binding)	= 4.1 10'5/M/s	Binding affinity to human recombinant CA7 assessed as association rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
K (binding)	= 5.5 10'5/M/s	Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as association rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
K (binding)	= 8.8 10'5/M/s	Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
K (binding)	= 2 10'6/M/s	Binding affinity to human recombinant CA9 catalytic domain assessed as association rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 1.5 10'-1/s	Binding affinity to human recombinant CA7 assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 1.6 10'-1/s	Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 4 10'-1/s	Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 4.3 10'-1/s	Binding affinity to human recombinant CA1 expressed in Escherichia coli assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 2.2 10'-2/s	Binding affinity to human recombinant CA13 assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 7.3 10'-2/s	Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 1.8 10'-6M	Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay	ChEMBL.	26805033
Kd (binding)	= 3.5 10'-6M	Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 1.3 10'-7M	Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 1.4 10'-7M	Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay	ChEMBL.	26805033
Kd (binding)	= 1.4 10'-7M	Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay	ChEMBL.	26805033
Kd (binding)	= 1.8 10'-7M	Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 1.8 10'-7M	Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 2 10'-7M	Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 3.1 10'-7M	Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay	ChEMBL.	26805033
Kd (binding)	= 3.6 10'-7M	Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay	ChEMBL.	26805033
Kd (binding)	= 3.7 10'-7M	Binding affinity to human recombinant CA7 after 30 secs by surface plasmon resonance assay	ChEMBL.	26805033
Kd (binding)	= 5 10'-7M	Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay	ChEMBL.	26805033
Kd (binding)	= 333 nM	Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay	ChEMBL.	24103428
Kd (binding)	= 333 nM	Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay	ChEMBL.	24103428
Kd (binding)	= 560 nM	Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay	ChEMBL.	24103428
Kd (binding)	= 714 nM	Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay	ChEMBL.	24103428
Kd (binding)	= 1670 nM	Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay	ChEMBL.	24103428
Kd (binding)	= 4550 nM	Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by thermal shift assay	ChEMBL.	24103428
Kd (binding)	= 0.33 uM	Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay	ChEMBL.	22440859
Kd (binding)	= 0.33 uM	Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assay	ChEMBL.	22440859
Kd (binding)	= 0.43 uM	Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay	ChEMBL.	22440859
Kd (binding)	= 0.46 uM	Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay	ChEMBL.	22440859
Kd (binding)	= 0.66 uM	Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay	ChEMBL.	22440859
Kd (binding)	= 0.71 uM	Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay	ChEMBL.	22440859
Kd (binding)	= 0.99 uM	Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titration calorimetry assay	ChEMBL.	22440859
Kd (binding)	= 4.5 uM	Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assay	ChEMBL.	22440859

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: CHEMBL2011155

Bibliographic References

3 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 1631977