TDR Targets

Basic information

Technical information

TDR Targets ID: 1629903
Name: ZINC05031617
MW: 306.143 | Formula: C15H9Cl2NO2
H donors: 1 H acceptors: 1 LogP: 3.96 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1c(N)oc2c(c1=O)cc(cc2)Cl
InChi: 1S/C15H9Cl2NO2/c16-9-3-1-8(2-4-9)13-14(19)11-7-10(17)5-6-12(11)20-15(13)18/h1-7H,18H2
InChiKey: YLWCNINLBDPMSO-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 VI	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase VII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase II	Starlite/ChEMBL	References
Mus musculus	carbonic anhydrase 15	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XIV	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase IV	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XIII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase VA, mitochondrial	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase IX	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase III, muscle specific	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase VB, mitochondrial	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Echinococcus multilocularis	carbonic anhydrase 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
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	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 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 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 congolense	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
Loa Loa (eye worm)	carbonic anhydrase 3	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
Brugia malayi	Putative carbonic anhydrase 5 precursor	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 congolense	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
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	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 braziliensis	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 XIII	262 aa	260 aa	28.5 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase VII	208 aa	212 aa	33.0 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase VB, mitochondrial	317 aa	287 aa	24.7 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase IV	312 aa	270 aa	26.7 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase VI	308 aa	280 aa	27.9 %
Leishmania major	carbonic anhydrase-like protein	carbonic anhydrase VA, mitochondrial	305 aa	255 aa	25.9 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase III, muscle specific	260 aa	261 aa	26.1 %
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	carbonic anhydrase 15	324 aa	263 aa	27.8 %
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
Leishmania major	cathepsin L-like protease	0.111	0.9294	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.111	0.9294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Trypanosoma cruzi	cysteine peptidase, putative	0.111	0.9294	1
Loa Loa (eye worm)	hypothetical protein	0.0749	0.2957	0.1747
Trypanosoma cruzi	cysteine peptidase, putative	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0749	0.2957	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Echinococcus multilocularis	carbonic anhydrase II	0.0664	0.1466	0.1578
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.111	0.9294	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.111	0.9294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0664	0.1466	0.1578
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Leishmania major	cathepsin L-like protease	0.111	0.9294	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.111	0.9294	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0749	0.2957	0.3182
Plasmodium vivax	vivapain-2	0.111	0.9294	1
Echinococcus granulosus	carbonic anhydrase II	0.0664	0.1466	0.1578
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Echinococcus granulosus	cathepsin l1	0.111	0.9294	1
Brugia malayi	cathepsin L-like precursor	0.0749	0.2957	0.3182
Loa Loa (eye worm)	ctsf protein	0.111	0.9294	0.9173
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.111	0.9294	0.9173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Leishmania major	cathepsin L-like protease	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Onchocerca volvulus		0.111	0.9294	1
Echinococcus multilocularis	cathepsin b	0.0746	0.2913	0.3134
Echinococcus granulosus	cathepsin b	0.0746	0.2913	0.3134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Onchocerca volvulus		0.111	0.9294	1
Leishmania major	cathepsin L-like protease	0.111	0.9294	1
Onchocerca volvulus		0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0746	0.2913	0.3134
Brugia malayi	Cathepsin L-like precursor	0.111	0.9294	1
Plasmodium vivax	vivapain-2	0.111	0.9294	1
Onchocerca volvulus		0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0746	0.2913	0.3134
Echinococcus granulosus	cathepsin b	0.0746	0.2913	0.3134
Brugia malayi	Cathepsin L-like precursor	0.111	0.9294	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0746	0.2913	0.3134
Entamoeba histolytica	cysteine proteinase, putative	0.0749	0.2957	0.3182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0746	0.2913	0.3134
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Echinococcus multilocularis	cysteine protease	0.111	0.9294	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.111	0.9294	1
Loa Loa (eye worm)	fibroinase	0.111	0.9294	0.9173
Loa Loa (eye worm)	hypothetical protein	0.0749	0.2957	0.1747
Trypanosoma cruzi	cysteine peptidase, putative	0.111	0.9294	1
Onchocerca volvulus	Cathepsin L homolog	0.111	0.9294	1
Loa Loa (eye worm)	hypothetical protein	0.0746	0.2913	0.1695
Onchocerca volvulus		0.111	0.9294	1
Echinococcus granulosus	cathepsin l1	0.0749	0.2957	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.111	0.9294	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.111	0.9294	1
Leishmania major	cathepsin L-like protease	0.111	0.9294	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0664	0.1466	0.1578
Schistosoma mansoni	cathepsin F (C01 family)	0.111	0.9294	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0664	0.1466	0.1578
Entamoeba histolytica	cysteine proteinase, putative	0.111	0.9294	1
Brugia malayi	Cathepsin L-like precursor	0.111	0.9294	1
Onchocerca volvulus	Cathepsin L homolog	0.111	0.9294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Brugia malayi	Cathepsin L-like precursor	0.0749	0.2957	0.3182
Onchocerca volvulus		0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Leishmania major	cathepsin L-like protease	0.111	0.9294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Loa Loa (eye worm)	hypothetical protein	0.111	0.9294	0.9173
Loa Loa (eye worm)	hypothetical protein	0.0749	0.2957	0.1747
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.111	0.9294	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0746	0.2913	0.3134
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Trypanosoma cruzi	cruzipain precursor, putative	0.111	0.9294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Entamoeba histolytica	cysteine proteinase, putative	0.111	0.9294	1
Brugia malayi	Cathepsin L-like precursor	0.111	0.9294	1
Brugia malayi	Cathepsin L-like precursor	0.111	0.9294	1
Leishmania major	cathepsin L-like protease	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0749	0.2957	0.3182
Onchocerca volvulus		0.111	0.9294	1
Brugia malayi	Cathepsin L-like precursor	0.111	0.9294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0746	0.2913	0.3134
Entamoeba histolytica	cysteine protease, putative	0.111	0.9294	1
Brugia malayi	Cathepsin L-like precursor	0.0749	0.2957	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.111	0.9294	1
Brugia malayi	Papain family cysteine protease containing protein	0.111	0.9294	1
Onchocerca volvulus	Cathepsin F homolog	0.111	0.9294	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Leishmania major	cysteine peptidase A (CPA)	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0664	0.1466	0.1578
Schistosoma mansoni	cathepsin F (C01 family)	0.0749	0.2957	0.3182
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0664	0.1466	0.1578
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0664	0.1466	0.1578
Leishmania major	cathepsin L-like protease	0.111	0.9294	1
Loa Loa (eye worm)	cysteine protease	0.111	0.9294	0.9173
Toxoplasma gondii	cathepsin CPL	0.111	0.9294	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.111	0.9294	1
Echinococcus multilocularis	cysteine protease	0.111	0.9294	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.111	0.9294	0.9173
Schistosoma mansoni	cathepsin F (C01 family)	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0664	0.1466	0.1578
Echinococcus multilocularis	cathepsin b	0.0746	0.2913	0.3134
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.111	0.9294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0749	0.2957	0.3182

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.62 uM	Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
IC50 (binding)	= 4.61 uM	Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 0.91 uM	Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 1.25 uM	Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 2.27 uM	Inhibition of human carbonic anhydrase 5a preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 2.48 uM	Inhibition of human carbonic anhydrase 5b preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 3.28 uM	Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 3.4 uM	Inhibition of transmembrane tumor-associated human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 3.75 uM	Inhibition of mouse carbonic anhydrase 15 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 3.91 uM	Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 5.9 uM	Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 7.95 uM	Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 8.58 uM	Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 9.31 uM	Inhibition of transmembrane tumor-associated human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176
Ki (binding)	= 9.67 uM	Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by stopped flow CO2 hydration assay	ChEMBL.	22487176

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: CHEMBL2019140

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 1629903