TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 618.533 | Formula: C22H21Cl2N5O6S3
H donors: 4 H acceptors: 4 LogP: 4.46 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: N=C(NS(=O)(=O)c1cc(C)c(cc1SCc1cc2OCOc2cc1Cl)Cl)NNc1ccc(cc1)S(=O)(=O)N
InChi: 1S/C22H21Cl2N5O6S3/c1-12-6-21(20(9-16(12)23)36-10-13-7-18-19(8-17(13)24)35-11-34-18)38(32,33)29-22(25)28-27-14-2-4-15(5-3-14)37(26,30)31/h2-9,27H,10-11H2,1H3,(H3,25,28,29)(H2,26,30,31)
InChiKey: COYAXHUTWXAHDF-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 I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase IX	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
Leishmania braziliensis	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
Trypanosoma congolense	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
Leishmania mexicana	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
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
Loa Loa (eye worm)	carbonic anhydrase 3	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
Echinococcus multilocularis	carbonic anhydrase 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
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	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
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], 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
Trypanosoma congolense	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
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
Schistosoma mansoni	eyes absent homolog	0.0099	0.2598	0.3613
Echinococcus granulosus	pyruvate kinase	0.0029	0.0447	0.0622
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.3687	0.5128
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.3687	0.5128
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0221	0.6358	1
Brugia malayi	MH2 domain containing protein	0.0134	0.369	0.5131
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.016	0.4495	0.4237
Echinococcus granulosus	Transglutaminase	0.0221	0.6358	0.8842
Plasmodium falciparum	carbonic anhydrase	0.0134	0.3687	1
Giardia lamblia	Pyruvate kinase	0.0029	0.0447	0.0689
Trichomonas vaginalis	pyruvate kinase, putative	0.0029	0.0447	0.0704
Chlamydia trachomatis	pyruvate kinase	0.0029	0.0447	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.3687	0.5128
Loa Loa (eye worm)	pyruvate kinase-PB	0.002	0.0176	0.0244
Schistosoma mansoni	hypothetical protein	0.0221	0.6358	0.8842
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.1267	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0447	0.0622
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3687	0.5128
Brugia malayi	Thioredoxin family protein	0.0221	0.6358	0.8842
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2598	0.3613
Schistosoma mansoni	hypothetical protein	0.0134	0.3687	0.5128
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Leishmania major	pyruvate kinase	0.0029	0.0447	0.0447
Schistosoma mansoni	pyruvate kinase	0.0029	0.0447	0.0622
Echinococcus granulosus	carbonic anhydrase II	0.0248	0.7191	1
Entamoeba histolytica	pyruvate kinase, putative	0.002	0.0176	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.7191	1
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.3687	0.5128
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.7191	0.7191
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Schistosoma mansoni	pyruvate kinase	0.0015	0.001	0.0014
Toxoplasma gondii	hypothetical protein	0.0055	0.1235	0.3348
Trypanosoma cruzi	major cysteine proteinase, putative	0.0044	0.09	0.09
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1132	0.1574
Echinococcus granulosus	pyruvate kinase	0.0029	0.0447	0.0622
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0248	0.7191	1
Echinococcus multilocularis	pyruvate kinase	0.0015	0.001	0.0014
Onchocerca volvulus	Pyruvate kinase homolog	0.0029	0.0447	0.0704
Plasmodium falciparum	pyruvate kinase	0.0029	0.0447	0.1214
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1132	0.1574
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0029	0.0447	0.0622
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.1019	0.1019
Echinococcus multilocularis	pyruvate kinase	0.0015	0.001	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3687	0.5128
Loa Loa (eye worm)	pyruvate kinase	0.0029	0.0447	0.0622
Schistosoma mansoni	pyruvate kinase	0.0029	0.0447	0.0622
Mycobacterium tuberculosis	Conserved protein	0.0221	0.6358	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Schistosoma mansoni	carbonic anhydrase	0.0134	0.3687	0.5128
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1132	0.1574
Echinococcus multilocularis	pyruvate kinase	0.0023	0.0258	0.0359
Echinococcus granulosus	pyruvate kinase	0.0015	0.001	0.0014
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0221	0.6358	1
Echinococcus granulosus	carbonic anhydrase	0.0134	0.3687	0.5128
Plasmodium vivax	pyruvate kinase 2, putative	0.0015	0.001	0.0227
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0134	0.3687	0.5128
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.3687	0.5128
Mycobacterium leprae	Conserved hypothetical protein	0.0221	0.6358	1
Mycobacterium tuberculosis	Long conserved protein	0.0221	0.6358	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.3687	0.5128
Onchocerca volvulus	Pyruvate kinase homolog	0.0029	0.0447	0.0704
Trypanosoma cruzi	cruzipain precursor, putative	0.0056	0.1267	0.1267
Mycobacterium leprae	Conserved hypothetical protein	0.0221	0.6358	1
Echinococcus multilocularis	pyruvate kinase	0.0015	0.001	0.0014
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1132	0.1574
Mycobacterium ulcerans	transglutaminase family protein	0.0221	0.6358	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1132	0.1574
Loa Loa (eye worm)	pyruvate kinase	0.0029	0.0447	0.0622
Giardia lamblia	Transglutaminase/protease, putative	0.0221	0.6358	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1132	0.1574
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1132	0.1574
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0339	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.134	0.134
Leishmania major	cathepsin L-like protease	0.0056	0.1267	0.1267
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0051	0.1118	0.1118
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Toxoplasma gondii	pyruvate kinase PyKII	0.0015	0.001	0.0028
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.016	0.4495	0.4495
Toxoplasma gondii	hypothetical protein	0.0134	0.3687	1
Loa Loa (eye worm)	pyruvate kinase	0.0029	0.0447	0.0622
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0048	0.1019	0.1019
Brugia malayi	hypothetical protein	0.0099	0.2598	0.3613
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1132	0.1574
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0029	0.0447	0.0447
Trichomonas vaginalis	pyruvate kinase, putative	0.0029	0.0447	0.0704
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.7191	1
Echinococcus multilocularis	pyruvate kinase	0.0029	0.0447	0.0622
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.7191	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2598	0.3613
Echinococcus multilocularis	carbonic anhydrase II	0.0248	0.7191	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	1	1
Plasmodium falciparum	pyruvate kinase 2	0.0015	0.001	0.0028
Echinococcus granulosus	carbonic anhydrase	0.0134	0.3687	0.5128
Onchocerca volvulus	Pyruvate kinase homolog	0.0029	0.0447	0.0704
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.3687	0.5128
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0048	0.1019	0.0598
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.016	0.4495	0.4495
Mycobacterium ulcerans	hypothetical protein	0.0179	0.5054	0.7793
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.7191	0.7191
Echinococcus granulosus	pyruvate kinase	0.0015	0.001	0.0014
Mycobacterium ulcerans	hypothetical protein	0.0221	0.6358	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.7191	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3687	0.5128
Mycobacterium tuberculosis	Hypothetical protein	0.0221	0.6358	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Giardia lamblia	Hypothetical protein	0.0221	0.6358	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.3687	0.5128
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.369	0.5131
Leishmania major	carbonic anhydrase-like protein	0.0248	0.7191	0.7191
Toxoplasma gondii	pyruvate kinase PyK1	0.0029	0.0447	0.1214
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0029	0.0447	0.0622
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1132	0.1574
Onchocerca volvulus		0.0221	0.6358	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0176	0.0244
Leishmania major	pyruvate kinase	0.0029	0.0447	0.0447
Loa Loa (eye worm)	carbonic anhydrase 3	0.0248	0.7191	1
Mycobacterium ulcerans	hypothetical protein	0.0221	0.6358	1
Trichomonas vaginalis	peptide N-glycanase, putative	0.0221	0.6358	1
Echinococcus multilocularis	pyruvate kinase	0.0029	0.0447	0.0622
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0029	0.0447	0.0447
Echinococcus granulosus	carbonic anhydrase	0.0134	0.3687	0.5128
Leishmania major	cathepsin L-like protease	0.0056	0.1267	0.1267
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.1267	0.1267
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1267	0.0858
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0179	0.5054	0.7793
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.3687	0.5128
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.3687	0.5128
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.369	0.5131
Trypanosoma brucei	carbonic anhydrase-like protein	0.0248	0.7191	0.7059
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.1019	0.1019
Echinococcus granulosus	pyruvate kinase	0.0015	0.001	0.0014
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.3687	0.5128
Echinococcus multilocularis	Transglutaminase	0.0221	0.6358	0.8842
Leishmania major	cathepsin L-like protease	0.0056	0.1267	0.1267
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.1267	0.1267
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0221	0.6358	1
Plasmodium vivax	pyruvate kinase, putative	0.0029	0.0447	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 316 nM	Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	24291567
Ki (binding)	= 451 nM	Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	24291567
Ki (binding)	= 3576 nM	Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	24291567
Ki (binding)	= 4500 nM	Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	24291567

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: CHEMBL3104163

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 1817425