TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.405 | Formula: C22H22O9
H donors: 4 H acceptors: 7 LogP: -0.31 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C[C@@H]1O[C@@H](C)c2c(C1)cc1c(c2O)C(=O)C2=C(C1=O)[C@H]1C[C@H]([C@@]2(O)[C@H](O1)C)O
InChi: 1S/C22H22O9/c1-7-15-9(3-10(30-7)5-14(24)25)4-11-16(20(15)27)21(28)18-17(19(11)26)12-6-13(23)22(18,29)8(2)31-12/h4,7-8,10,12-13,23,27,29H,3,5-6H2,1-2H3,(H,24,25)/t7-,8+,10+,12+,13+,22-/m0/s1
InChiKey: QJOFRWDMXPKWGM-AOYFJZKLSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0279	0.3946	1
Brugia malayi	Carboxylesterase family protein	0.0279	0.3946	1
Onchocerca volvulus		0.0093	0.1159	0.3559
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0101	0.1281	0.1081
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0432	0.0213
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0432	0.1096
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0298	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.1224	0.3102
Brugia malayi	Carboxylesterase family protein	0.0047	0.0468	0.1187
Echinococcus granulosus	lysosomal alpha glucosidase	0.0161	0.2179	0.1999
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0298	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0047	0.0468	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0047	0.0468	0.025
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.1224	0.2865
Trichomonas vaginalis	spcc417.12 protein, putative	0.0047	0.0468	0.358
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0468	0.0884
Echinococcus granulosus	BC026374 protein S09 family	0.0047	0.0468	0.025
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0468	0.0884
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0468	0.0884
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0047	0.0468	0.358
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.0775	0.0563
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0432	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0224	0.0244
Loa Loa (eye worm)	acetylcholinesterase 1	0.0279	0.3946	1
Onchocerca volvulus		0.0148	0.1978	0.7777
Mycobacterium ulcerans	carboxylesterase, LipT	0.0047	0.0468	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0047	0.0468	0.025
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0224	0.0568
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0047	0.0468	0.5
Schistosoma mansoni	hypothetical protein	0.0166	0.2247	0.207
Trypanosoma brucei	glucosidase, putative	0.0036	0.0298	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0298	0.1449
Schistosoma mansoni	alpha-glucosidase	0.0139	0.1842	0.1655
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0298	0.0075
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0101	0.1281	0.1081
Schistosoma mansoni	hypothetical protein	0.0166	0.2247	0.207
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.0761	0.1929
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0047	0.0468	0.025
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0101	0.1281	0.1081
Brugia malayi	hypothetical protein	0.0025	0.0131	0.0332
Schistosoma mansoni	microtubule-associated protein tau	0.0684	1	1
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.0298	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0047	0.0468	0.025
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0432	0.0213
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0101	0.1281	0.1081
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0224	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0775	0.1687
Toxoplasma gondii	melibiase subfamily protein	0.0101	0.1281	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0298	0.0754
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0047	0.0468	0.025
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0068	0.0775	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0047	0.0468	0.025
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0279	0.3946	0.3808
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0432	0.0213
Brugia malayi	hypothetical protein	0.0047	0.0468	0.1187
Schistosoma mansoni	hypothetical protein	0.0067	0.0761	0.0549
Schistosoma mansoni	acetylcholinesterase	0.0047	0.0468	0.025
Echinococcus multilocularis	acetylcholinesterase	0.0279	0.3946	0.3808
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0047	0.0468	0.025
Echinococcus multilocularis	microtubule associated protein 2	0.0684	1	1
Echinococcus multilocularis	geminin	0.0166	0.2247	0.207
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0298	0.0075
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0047	0.0468	0.5
Brugia malayi	Carboxylesterase family protein	0.0279	0.3946	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1978	0.4842
Echinococcus granulosus	carboxylesterase 5A	0.0279	0.3946	0.3808
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.2179	0.1999
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0161	0.2179	0.5366
Brugia malayi	Carboxylesterase family protein	0.0047	0.0468	0.1187
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0432	0.079
Echinococcus granulosus	neuroligin	0.0047	0.0468	0.025
Schistosoma mansoni	alpha-glucosidase	0.0139	0.1842	0.1655
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0177	0.241	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0298	0.5
Echinococcus granulosus	acetylcholinesterase	0.0279	0.3946	0.3808
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0432	0.0213
Brugia malayi	Melibiase family protein	0.0068	0.0775	0.1963
Brugia malayi	Carboxylesterase family protein	0.0047	0.0468	0.1187
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0432	0.0213
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0224	0.0244
Brugia malayi	hypothetical protein	0.0148	0.1978	0.5013
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.0775	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0761	0.1652
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0468	0.0884
Schistosoma mansoni	BC026374 protein (S09 family)	0.0047	0.0468	0.025
Echinococcus multilocularis	para nitrobenzyl esterase	0.0047	0.0468	0.025
Echinococcus multilocularis	neuroligin	0.0047	0.0468	0.025
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.2179	0.1999
Loa Loa (eye worm)	carboxylesterase	0.0047	0.0468	0.0884
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0161	0.2179	0.552
Echinococcus granulosus	acetylcholinesterase	0.0279	0.3946	0.3808
Brugia malayi	N-terminal motif family protein	0.0177	0.241	0.6107
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0101	0.1281	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1224	0.2865
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0101	0.1281	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0279	0.3946	1
Schistosoma mansoni	alpha glucosidase	0.0036	0.0298	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0468	0.0884
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0047	0.0468	0.025
Brugia malayi	Carboxylesterase family protein	0.0047	0.0468	0.1187
Loa Loa (eye worm)	carboxylesterase	0.0279	0.3946	1
Echinococcus multilocularis	carboxylesterase 5A	0.0279	0.3946	0.3808
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0101	0.1281	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0468	0.0884
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0298	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0468	0.0884
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0432	0.0213
Loa Loa (eye worm)	carboxylesterase	0.0047	0.0468	0.0884
Echinococcus multilocularis	acetylcholinesterase	0.0279	0.3946	0.3808
Loa Loa (eye worm)	hypothetical protein	0.0177	0.241	0.5973
Echinococcus granulosus	geminin	0.0166	0.2247	0.207
Schistosoma mansoni	gliotactin	0.0047	0.0468	0.025
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.1224	0.3102
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0298	0.0437

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 96.6 uM	Cytotoxicity against human A549 cells by MTT assay	ChEMBL.	25153802

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: CHEMBL3334760

Bibliographic References

No literature references available for this target.

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Detailed information for compound 931020