TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.371 | Formula: C14H8F3N5O2S2
H donors: 1 H acceptors: 5 LogP: 2.23 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1C(F)(F)F)n1nnc(c1)c1ccc(s1)S(=O)(=O)N
InChi: 1S/C14H8F3N5O2S2/c15-14(16,17)10-5-9(2-1-8(10)6-18)22-7-11(20-21-22)12-3-4-13(25-12)26(19,23)24/h1-5,7H,(H2,19,23,24)
InChiKey: RBPMGTXZIWMAFA-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 XII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase I	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
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
Echinococcus multilocularis	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
Loa Loa (eye worm)	carbonic anhydrase 3	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 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
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
Leishmania mexicana	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
Trypanosoma congolense	carbonic anhydrase-like 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
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
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	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
Brugia malayi	Eukaryotic-type carbonic anhydrase family 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
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 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
Mycobacterium ulcerans	hypothetical protein	0.0269	0.549	1
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.2235	0.2235
Trichomonas vaginalis	inositol monophosphatase, putative	0.0042	0	0.5
Schistosoma mansoni	6-phosphofructokinase	0.0456	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0239	0.0481
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0456	1	1
Echinococcus granulosus	carbonic anhydrase	0.0134	0.2235	0.2235
Echinococcus multilocularis	carbonic anhydrase II	0.0248	0.4978	0.4978
Loa Loa (eye worm)	hypothetical protein	0.0456	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.2235	0.4491
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0042	0	0.5
Onchocerca volvulus		0.0456	1	0.5
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0042	0	0.5
Plasmodium falciparum	carbonic anhydrase	0.0134	0.2235	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0239	0.0239
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.2235	0.4491
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0239	0.0239
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.4978	0.4978
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0269	0.549	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0239	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0134	0.2235	0.2235
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.0456	1	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0195	0.3692	0.3692
Toxoplasma gondii	hypothetical protein	0.0134	0.2235	1
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0269	0.549	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0456	1	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0448	0.9814	0.9814
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.4978	0.4978
Leishmania major	carbonic anhydrase-like protein	0.0248	0.4978	0.4978
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.2235	0.2235
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.0448	0.9814	0.9814
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.4978	0.4978
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.2235	0.4491
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0239	0.0239
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.2235	0.4491
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.2235	0.2235
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0134	0.2235	0.2235
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.2235	0.4491
Schistosoma mansoni	carbonic anhydrase	0.0134	0.2235	0.2235
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.4978	1
Loa Loa (eye worm)	hypothetical protein	0.0448	0.9814	0.9814
Loa Loa (eye worm)	carbonic anhydrase 3	0.0248	0.4978	0.4978
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0195	0.3692	0.3692
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0239	0.0239
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0448	0.9814	0.9814
Echinococcus granulosus	carbonic anhydrase	0.0134	0.2235	0.2235
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0239	0.0239
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0448	0.9814	0.9814
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0248	0.4978	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.4978	0.4978
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.2235	0.2235
Giardia lamblia	Hypothetical protein	0.0269	0.549	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.4978	0.4978
Trypanosoma brucei	carbonic anhydrase-like protein	0.0248	0.4978	0.4978
Echinococcus granulosus	carbonic anhydrase II	0.0248	0.4978	0.4978
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0042	0	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0456	1	1
Echinococcus granulosus	carbonic anhydrase	0.0134	0.2235	0.2235
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.2235	0.2235
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.2235	0.2235
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0239	0.0239
Schistosoma mansoni	hypothetical protein	0.0134	0.2235	0.2235
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0195	0.3692	0.3692
Loa Loa (eye worm)	hypothetical protein	0.0261	0.5305	0.5305
Loa Loa (eye worm)	hypothetical protein	0.0134	0.2235	0.2235
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0456	1	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.2235	0.2235
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0239	0.0239
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0195	0.3692	0.3692
Giardia lamblia	Hypothetical protein	0.0269	0.549	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.2 nM	Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	23859774
Ki (binding)	= 239 nM	Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	23859774
Ki (binding)	= 811 nM	Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	23859774
Ki (binding)	= 7544 nM	Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	23859774

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: CHEMBL2414076

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 1769503