TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.888 | Formula: C15H16ClN3O5S2
H donors: 3 H acceptors: 5 LogP: 1.65 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NS(=O)(=O)c1ccccc1Cl)NCCc1ccc(cc1)S(=O)(=O)N
InChi: 1S/C15H16ClN3O5S2/c16-13-3-1-2-4-14(13)26(23,24)19-15(20)18-10-9-11-5-7-12(8-6-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)
InChiKey: MWHYVLJBLOXGJG-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 I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XII	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	Putative carbonic anhydrase 5 precursor	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
Leishmania mexicana	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 major	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
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase 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
Brugia malayi	Eukaryotic-type carbonic anhydrase family 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 multilocularis	carbonic anhydrase II	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)	carbonic anhydrase 3	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 congolense	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 infantum	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
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	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
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0416	0.5224	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.1549	0.2965
Echinococcus granulosus	aldo keto reductase	0.0416	0.5224	0.6068
Loa Loa (eye worm)	carbonic anhydrase 3	0.0248	0.3028	0.5797
Schistosoma mansoni	pol-related	0.0416	0.5224	0.6068
Echinococcus granulosus	aldehyde reductase	0.0296	0.3653	0.4244
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0416	0.5224	1
Onchocerca volvulus		0.0416	0.5224	1
Trypanosoma brucei	aldo/keto reductase, putative	0.0121	0.1372	0.2626
Trypanosoma cruzi	aldo/keto reductase, putative	0.0121	0.1372	0.2626
Plasmodium falciparum	aldo-keto reductase, putative	0.0121	0.1372	0.8858
Echinococcus granulosus	carbonic anhydrase	0.0134	0.1549	0.1799
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0385	0.0737
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.1549	0.2965
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Echinococcus granulosus	voltage gated potassium channel subunit	0.0121	0.1372	0.1594
Giardia lamblia	Aldose reductase	0.0416	0.5224	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Schistosoma mansoni	carbonic anhydrase	0.0134	0.1549	0.1799
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.1549	0.1549
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Echinococcus multilocularis	microtubule associated protein 2	0.0676	0.8608	0.8608
Echinococcus granulosus	carbonic anhydrase	0.0134	0.1549	0.1799
Toxoplasma gondii	hypothetical protein	0.0134	0.1549	0.2965
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.1549	0.1549
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0121	0.1372	1
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0121	0.1372	0.2626
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.1549	0.1799
Onchocerca volvulus		0.0416	0.5224	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.1549	0.2965
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Loa Loa (eye worm)	oxidoreductase	0.0416	0.5224	1
Echinococcus multilocularis	aldehyde reductase	0.0296	0.3653	0.3653
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0416	0.5224	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0416	0.5224	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0121	0.1372	0.2626
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0385	0.0385
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Entamoeba histolytica	aldose reductase, putative	0.0416	0.5224	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Brugia malayi	Muscleblind-like protein	0.0144	0.168	0.3216
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Trichomonas vaginalis	aldo/keto reductase, putative	0.0416	0.5224	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0385	0.0385
Leishmania major	carbonic anhydrase-like protein	0.0248	0.3028	0.5797
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.3028	0.5797
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.1549	0.2965
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0121	0.1372	0.2626
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.1549	0.1799
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1549	0.2965
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0121	0.1372	0.2626
Entamoeba histolytica	aldose reductase, putative	0.0416	0.5224	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Trypanosoma brucei	prostaglandin f synthase	0.0416	0.5224	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0134	0.1549	0.2965
Echinococcus multilocularis	aldo keto reductase	0.0416	0.5224	0.5224
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1549	0.2965
Giardia lamblia	Aldose reductase	0.0416	0.5224	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Echinococcus multilocularis	aldo keto reductase	0.0416	0.5224	0.5224
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1549	0.2965
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Schistosoma mansoni	aldo-keto reductase	0.0416	0.5224	0.6068
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0121	0.1372	0.1594
Echinococcus granulosus	microtubule associated protein 2	0.0676	0.8608	1
Trypanosoma cruzi	aldo-keto reductase	0.0416	0.5224	1
Echinococcus multilocularis	muscleblind protein 1	0.0144	0.168	0.168
Echinococcus granulosus	carbonic anhydrase II	0.0248	0.3028	0.3518
Loa Loa (eye worm)	oxidoreductase	0.0416	0.5224	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0248	0.3028	0.5797
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0416	0.5224	1
Onchocerca volvulus		0.0416	0.5224	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0416	0.5224	1
Toxoplasma gondii	aldose reductase, putative	0.0416	0.5224	1
Echinococcus multilocularis	carbonic anhydrase II	0.0248	0.3028	0.3028
Schistosoma mansoni	aldo-keto reductase	0.0416	0.5224	0.6068
Onchocerca volvulus		0.0416	0.5224	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0248	0.3028	0.5797
Echinococcus granulosus	hypothetical protein	0.0416	0.5224	0.6068
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0416	0.5224	1
Schistosoma mansoni	potassium channel beta	0.0121	0.1372	0.1594
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0385	0.0447
Echinococcus granulosus	carbonic anhydrase	0.0134	0.1549	0.1799
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0385	0.0447
Entamoeba histolytica	aldose reductase, putative	0.0416	0.5224	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.3028	0.5797
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Mycobacterium leprae	Conserved hypothetical protein	0.0296	0.3653	0.5922
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Plasmodium falciparum	carbonic anhydrase	0.0134	0.1549	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0416	0.5224	1
Echinococcus granulosus	muscleblind protein	0.0144	0.168	0.1952
Plasmodium falciparum	aldehyde reductase, putative	0.0121	0.1372	0.8858
Brugia malayi	NADH-dependent xylose reductase	0.0121	0.1372	0.2626
Loa Loa (eye worm)	hypothetical protein	0.0144	0.168	0.3216
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.1549	0.1799
Loa Loa (eye worm)	oxidoreductase	0.0416	0.5224	1
Loa Loa (eye worm)	oxidoreductase	0.0416	0.5224	1
Echinococcus multilocularis	muscleblind protein	0.0144	0.168	0.168
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0416	0.5224	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0385	0.0447
Echinococcus multilocularis	aldo keto reductase	0.0416	0.5224	0.5224
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.3028	0.3518
Trypanosoma cruzi	aldo/keto reductase, putative	0.0416	0.5224	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.1549	0.2965
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0121	0.1372	0.2626
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.3028	0.5797
Echinococcus multilocularis	aldo keto reductase	0.0416	0.5224	0.5224
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0385	0.0737
Schistosoma mansoni	microtubule-associated protein tau	0.0676	0.8608	1
Mycobacterium ulcerans	oxidoreductase	0.0416	0.5224	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0416	0.5224	1
Loa Loa (eye worm)	hypothetical protein	0.0416	0.5224	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0416	0.5224	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.3028	0.5797
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Toxoplasma gondii	aldo-keto reductase	0.0121	0.1372	0.2626
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.3028	0.3518
Trichomonas vaginalis	aldo-keto reductase, putative	0.0416	0.5224	1
Plasmodium vivax	aldehyde reductase, putative	0.0121	0.1372	1
Onchocerca volvulus		0.0416	0.5224	1
Leishmania major	aldo-keto reductase-like protein	0.0416	0.5224	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0121	0.1372	0.1372
Onchocerca volvulus		0.0416	0.5224	1
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.1549	0.1549
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0385	0.0447
Loa Loa (eye worm)	oxidoreductase	0.0416	0.5224	1
Echinococcus granulosus	aldo keto reductase	0.0416	0.5224	0.6068
Echinococcus granulosus	aldo keto reductase	0.0416	0.5224	0.6068
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0416	0.5224	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Leishmania major	prostaglandin f synthase, putative	0.0416	0.5224	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0416	0.5224	0.5224
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0385	0.0447
Trichomonas vaginalis	aldo/keto reductase, putative	0.0416	0.5224	1
Mycobacterium tuberculosis	Conserved protein	0.0121	0.1372	0.2626
Loa Loa (eye worm)	hypothetical protein	0.0144	0.168	0.3216
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0416	0.5224	0.6068
Schistosoma mansoni	hypothetical protein	0.0134	0.1549	0.1799
Trypanosoma brucei	aldo-keto reductase, putative	0.0416	0.5224	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3.7 nM	Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method	ChEMBL.	25310626
Ki (binding)	= 5.1 nM	Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method	ChEMBL.	25310626
Ki (binding)	= 52.8 nM	Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method	ChEMBL.	25310626
Ki (binding)	= 78.9 nM	Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method	ChEMBL.	25310626

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: CHEMBL3354136

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 943787