TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 556.558 | Formula: C29H32O11
H donors: 0 H acceptors: 5 LogP: 2.7 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)ccc(c2)/C=C/C(=O)C[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChi: 1S/C29H32O11/c1-16(30)36-15-26-28(38-18(3)32)29(39-19(4)33)27(37-17(2)31)25(40-26)14-23(34)10-7-20-6-8-22-13-24(35-5)11-9-21(22)12-20/h6-13,25-29H,14-15H2,1-5H3/b10-7+/t25-,26+,27-,28+,29+/m0/s1
InChiKey: VFJQFOBXDPEPMQ-WSLHANNXSA-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 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
Brugia malayi	Putative carbonic anhydrase 5 precursor	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 major	carbonic anhydrase-like protein	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
Leishmania mexicana	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
Loa Loa (eye worm)	carbonic anhydrase 3	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 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
Leishmania infantum	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
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
Brugia malayi	Eukaryotic-type carbonic anhydrase family 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
Echinococcus granulosus	carbonic anhydrase II	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 cruzi	carbonic anhydrase-like protein, putative	carbonic anhydrase XII	354 aa	295 aa	23.1 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	MH2 domain containing protein	0.0083	0.184	0.184
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3087	0.3087
Echinococcus granulosus	hyperpolarization activated cyclic	0.0008	0.0005	0.0009
Schistosoma mansoni	tyrosine kinase	0.0109	0.2469	0.4217
Loa Loa (eye worm)	TK/INSR protein kinase	0.0065	0.1412	0.1412
Plasmodium vivax	RNA helicase-1, putative	0.0014	0.0151	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.3087	0.3087
Schistosoma mansoni	transcription factor LCR-F1	0.0025	0.0429	0.0732
Schistosoma mansoni	voltage-gated potassium channel	0.0008	0.0005	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0005	0.0005
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0008	0.0005	0.0005
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0014	0.0151	0.0258
Trypanosoma brucei	carbonic anhydrase-like protein	0.0248	0.5853	1
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0014	0.0151	0.0258
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.0594	0.1015
Entamoeba histolytica	hypothetical protein	0.0025	0.0429	0.1135
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0114	0.2596	0.4435
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0696	0.2916
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0014	0.0151	0.0614
Leishmania major	carbonic anhydrase-like protein	0.0248	0.5853	1
Schistosoma mansoni	tyrosine kinase	0.0065	0.1412	0.2412
Entamoeba histolytica	hypothetical protein	0.0025	0.0429	0.1135
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0105	0.2375	0.4057
Echinococcus multilocularis		0.0063	0.1362	0.2327
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.5853	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0039	0.0758	0.1295
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0065	0.1412	0.2412
Brugia malayi	eukaryotic initiation factor 4A	0.0014	0.0151	0.0151
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0032	0.0594	0.0594
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0205	0.4802	0.4802
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0696	0.2916
Echinococcus granulosus	carbonic anhydrase	0.0134	0.3087	0.5274
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.3087	0.5274
Schistosoma mansoni	hypothetical protein	0.0025	0.0429	0.0732
Trichomonas vaginalis	CMGC family protein kinase	0.0105	0.2375	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0008	0.0005	0.0005
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0105	0.2375	0.39
Entamoeba histolytica	hypothetical protein	0.0025	0.0429	0.1135
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0008	0.0005	0.0009
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0105	0.2375	0.7693
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.0594	0.1015
Echinococcus granulosus	voltage gated potassium channel	0.0011	0.0092	0.0157
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0011	0.0092	0.0157
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0014	0.0151	0.0258
Brugia malayi	MAP kinase sur-1	0.0105	0.2375	0.2375
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.3087	0.5274
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0008	0.0005	0.0009
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0039	0.0758	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3087	0.3087
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0025	0.0429	0.0732
Entamoeba histolytica	hypothetical protein	0.0025	0.0429	0.1135
Schistosoma mansoni	tyrosine kinase	0.011	0.2497	0.4266
Echinococcus granulosus	epidermal growth factor receptor	0.0205	0.4802	0.8204
Echinococcus multilocularis	voltage gated potassium channel	0.0011	0.0092	0.0157
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0105	0.2375	0.39
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0008	0.0005	0.0009
Schistosoma mansoni	tyrosine kinase	0.0109	0.2469	0.4217
Schistosoma mansoni	tyrosine kinase	0.0109	0.2469	0.4217
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0105	0.2375	0.4057
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.011	0.2497	0.4266
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0092	0.0157
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0025	0.0429	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3087	0.3087
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0008	0.0005	0.0009
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0065	0.1412	0.2412
Echinococcus multilocularis	epidermal growth factor receptor	0.011	0.2497	0.4266
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0008	0.0005	0.0009
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0032	0.0594	0.1015
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.5853	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0205	0.4802	0.8204
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0032	0.0594	0.1015
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0039	0.0758	0.1295
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0008	0.0005	0.0005
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0008	0.0005	0.0009
Schistosoma mansoni	tyrosine kinase	0.0065	0.1412	0.2412
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.0594	0.1015
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0092	0.0092
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.3087	0.3087
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0105	0.2375	0.39
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0114	0.2596	0.4435
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.3087	0.5274
Toxoplasma gondii	hypothetical protein	0.0134	0.3087	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0011	0.0092	0.0157
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.3087	0.3087
Trichomonas vaginalis	CMGC family protein kinase	0.0105	0.2375	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0008	0.0005	0.0009
Loa Loa (eye worm)	camk/mapkapk/mnk protein kinase	0.0418	1	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0105	0.2375	0.4057
Entamoeba histolytica	protein kinase, putative	0.0114	0.2597	1
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.3087	0.5274
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0005	0.0009
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.3087	0.5274
Entamoeba histolytica	protein kinase, putative	0.0114	0.2597	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0105	0.2375	0.39
Giardia lamblia	Kinase, CMGC MAPK	0.0105	0.2375	1
Trichomonas vaginalis	CMGC family protein kinase	0.0105	0.2375	1
Echinococcus granulosus	mitogen activated protein kinase	0.0105	0.2375	0.4057
Trichomonas vaginalis	CMGC family protein kinase	0.0105	0.2375	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0105	0.2375	0.4057
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0014	0.0151	0.0258
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0092	0.0157
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0005	0.0009
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.5853	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0151	0.0151
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0014	0.0151	0.0614
Echinococcus granulosus	carbonic anhydrase	0.0134	0.3087	0.5274
Leishmania major	eukaryotic initiation factor 4a, putative	0.0014	0.0151	0.0258
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0032	0.0594	0.1015
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0014	0.0151	0.0258
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0014	0.0151	0.0489
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0008	0.0005	0.0009
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0105	0.2375	0.39
Loa Loa (eye worm)	transcription factor SMAD2	0.0083	0.184	0.184
Schistosoma mansoni	serine/threonine protein kinase	0.0105	0.2375	0.4057
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0634	0.0634
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0114	0.2597	0.4437
Brugia malayi	Protein kinase domain containing protein	0.0065	0.1412	0.1412
Brugia malayi	hypothetical protein	0.0025	0.0429	0.0429
Schistosoma mansoni	carbonic anhydrase	0.0134	0.3087	0.5274
Leishmania major	eukaryotic initiation factor 4a, putative	0.0014	0.0151	0.0258
Schistosoma mansoni	serine/threonine protein kinase	0.0114	0.2597	0.4437
Loa Loa (eye worm)	carbonic anhydrase 3	0.0248	0.5853	0.5853
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.3087	0.3087
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0844	0.1442
Echinococcus granulosus	carbonic anhydrase	0.0134	0.3087	0.5274
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.3087	0.5274
Echinococcus multilocularis	insulin receptor	0.0065	0.1412	0.2412
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0008	0.0005	0.0009
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0105	0.2375	0.2375
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0032	0.0594	0.0594
Trypanosoma brucei	protein kinase, putative	0.0105	0.2375	0.39
Echinococcus granulosus	insulin receptor	0.0065	0.1412	0.2412
Plasmodium falciparum	carbonic anhydrase	0.0134	0.3087	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.5853	1
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0114	0.2597	0.4437
Schistosoma mansoni	tyrosine kinase	0.0205	0.4802	0.8204
Echinococcus multilocularis	carbonic anhydrase II	0.0248	0.5853	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0032	0.0594	0.1015
Treponema pallidum	ATP-dependent RNA helicase	0.0014	0.0151	0.5
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0014	0.0151	0.5
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0014	0.0151	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0005	0.0009
Echinococcus granulosus	mitogen activated protein kinase 3	0.0105	0.2375	0.4057
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.5853	0.5853
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.5853	0.5853
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0248	0.5853	0.5853
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0014	0.0151	0.0489
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0014	0.0151	0.0258
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0039	0.0758	0.0758
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.3087	0.3087
Echinococcus granulosus	epidermal growth factor receptor	0.011	0.2497	0.4266
Echinococcus granulosus	hyperpolarization activated cyclic	0.0008	0.0005	0.0009
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0008	0.0005	0.0009
Brugia malayi	Furin-like cysteine rich region family protein	0.0205	0.4802	0.4802
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0134	0.3087	0.3087
Echinococcus granulosus	carbonic anhydrase II	0.0248	0.5853	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0011	0.0092	0.0092
Loa Loa (eye worm)	MH2 domain-containing protein	0.0083	0.184	0.184
Schistosoma mansoni	tyrosine kinase	0.011	0.2497	0.4266
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0014	0.0151	0.0614
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0008	0.0005	0.0009
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0844	0.1442
Schistosoma mansoni	hypothetical protein	0.0134	0.3087	0.5274

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 413 nM	Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	25156300
Ki (binding)	= 589 nM	Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	25156300
Ki (binding)	= 673 nM	Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	25156300
Ki (binding)	> 50000 nM	Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	25156300

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: CHEMBL3329923

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 927557