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-KICQVLNPSA-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 I	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 80 nM	Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	25156300
Ki (binding)	= 417 nM	Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	25156300
Ki (binding)	= 6650 nM	Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay	ChEMBL.	25156300
Ki (binding)	> 50000 nM	Inhibition of human recombinant carbonic anhydrase 2 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: CHEMBL3329926

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 927617