TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.382 | Formula: C20H21NO9
H donors: 2 H acceptors: 5 LogP: -0.51 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)O[C@@H]1[C@@H](OC(=O)C)[C@H](O)[C@@]2([C@@H]3[C@@H]1c1cc4OCOc4cc1C(=O)N3CC2)O
InChi: 1S/C20H21NO9/c1-8(22)29-15-14-10-5-12-13(28-7-27-12)6-11(10)19(25)21-4-3-20(26,17(14)21)18(24)16(15)30-9(2)23/h5-6,14-18,24,26H,3-4,7H2,1-2H3/t14-,15+,16-,17+,18+,20-/m1/s1
InChiKey: HXBNRZIEYHHBAY-NJHADGRTSA-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
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0095	0.2549	0.1705
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0038	0.0372	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0266	0.0332
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0141	0.4327	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0349	0.0454
Onchocerca volvulus		0.0234	0.7898	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0038	0.0372	0.0295
Loa Loa (eye worm)	6-phosphofructokinase	0.0113	0.3238	0.4725
Brugia malayi	Thioredoxin reductase	0.0037	0.0344	0.0447
Loa Loa (eye worm)	phosphofructokinase	0.0113	0.3238	0.4725
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.1327	0.2342
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.1327	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0372	0.0094
Plasmodium falciparum	glutathione reductase	0.0037	0.0344	0.9071
Echinococcus granulosus	lysosomal alpha glucosidase	0.0169	0.5398	0.9759
Echinococcus granulosus	jun protein	0.0172	0.5531	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0372	0.0488
Toxoplasma gondii	exonuclease III APE	0.0038	0.0372	0.2566
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0372	0.0601
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0113	0.3238	0.3185
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0344	0.0447
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1327	0.2416
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0113	0.3238	0.4921
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0349	0.2389
Schistosoma mansoni	hypothetical protein	0.0035	0.0266	0.0504
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0037	0.0349	0.0631
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0169	0.5398	0.7918
Trichomonas vaginalis	set domain proteins, putative	0.0234	0.7898	0.7881
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.1327	0.2887
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.1327	0.3397
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0349	0.0272
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.1327	0.2887
Trichomonas vaginalis	phosphofructokinase, putative	0.0113	0.3238	0.3185
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0169	0.5398	0.9757
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0349	0.0272
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0113	0.3238	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0169	0.5398	0.9757
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0042	0.0075
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0085	0.2183	0.4618
Brugia malayi	Pre-SET motif family protein	0.0205	0.6807	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0372	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0349	0.0272
Brugia malayi	glutathione reductase	0.0037	0.0344	0.0447
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0095	0.2549	0.5535
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0169	0.5398	0.7918
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0372	0.0295
Entamoeba histolytica	phosphofructokinase, putative	0.0113	0.3238	0.3185
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0364	0.0657
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0349	0.0272
Echinococcus granulosus	6 phosphofructokinase	0.0113	0.3238	0.5854
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.003	0.0078	0.5
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0344	0.0447
Schistosoma mansoni	hypothetical protein	0.014	0.4291	0.9543
Plasmodium vivax	6-phosphofructokinase, putative	0.003	0.0078	0.1115
Mycobacterium tuberculosis	Probable dehydrogenase	0.0085	0.2183	0.4618
Trichomonas vaginalis	phosphofructokinase, putative	0.0113	0.3238	0.3185
Mycobacterium ulcerans	6-phosphofructokinase	0.0113	0.3238	0.7247
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0894	0.126
Schistosoma mansoni	alpha glucosidase	0.0037	0.0349	0.069
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0349	0.0015
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0372	0.0094
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0894	0.126
Schistosoma mansoni	ap endonuclease	0.0038	0.0372	0.0741
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0266	0.0332
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0349	0.0272
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0085	0.2183	0.4618
Loa Loa (eye worm)	6-phosphofructokinase	0.0113	0.3238	0.4725
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0372	0.0488
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0141	0.4327	1
Brugia malayi	hypothetical protein	0.0135	0.4109	0.6013
Schistosoma mansoni	6-phosphofructokinase	0.0113	0.3238	0.7179
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0372	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0167	0.535	0.7846
Echinococcus multilocularis	6 phosphofructokinase	0.0113	0.3238	0.5823
Onchocerca volvulus		0.0098	0.2662	0.3335
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0038	0.0372	0.0094
Brugia malayi	6-phosphofructokinase	0.0113	0.3238	0.4725
Giardia lamblia	Fructose-bisphosphate aldolase	0.0288	1	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0113	0.3238	0.3185
Trichomonas vaginalis	phosphofructokinase, putative	0.0113	0.3238	0.3185
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0095	0.2549	0.5535
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0288	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0349	0.0272
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0344	0.9174
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0172	0.5531	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0095	0.2549	0.5535
Schistosoma mansoni	alpha-glucosidase	0.0145	0.4494	1
Plasmodium falciparum	thioredoxin reductase	0.0037	0.0344	0.9071
Brugia malayi	6-phosphofructokinase	0.0113	0.3238	0.4725
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0349	0.0272
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0085	0.2183	0.4618
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0349	0.0272
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0141	0.4327	1
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0113	0.3238	1
Mycobacterium tuberculosis	Probable reductase	0.0085	0.2183	0.4618
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.1327	0.24
Brugia malayi	phosphofructokinase	0.0113	0.3238	0.4725
Brugia malayi	bZIP transcription factor family protein	0.0172	0.5531	0.8115
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.003	0.0078	0.5
Entamoeba histolytica	phosphofructokinase, putative	0.0113	0.3238	0.3185
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0038	0.0372	0.0295
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.0349	0.0272
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0172	0.5531	1
Schistosoma mansoni	ap endonuclease	0.0038	0.0372	0.0741
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0894	0.126
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0372	0.0672
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Entamoeba histolytica	phosphofructokinase, putative	0.0113	0.3238	0.3185
Trypanosoma brucei	glucosidase, putative	0.0037	0.0349	0.0015
Schistosoma mansoni	jun-related protein	0.014	0.4291	0.9543
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0037	0.0349	0.0559
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.1327	0.2468
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.0349	0.0272
Echinococcus multilocularis	jun protein	0.0172	0.5531	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0288	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.0349	0.0454
Leishmania major	alpha glucosidase II subunit, putative	0.0037	0.0349	0.0015
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0038	0.0372	0.0094
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0372	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0364	0.0586
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0344	0.9174
Toxoplasma gondii	6-phosphofructokinase	0.003	0.0078	0.0286
Plasmodium vivax	6-phosphofructokinase, putative	0.003	0.0078	0.1115
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0349	0.0272
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0085	0.2183	0.4618
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0894	0.126
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0113	0.3238	0.7266
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0349	0.0015
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.003	0.0078	0.0286
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0344	0.2354
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1327	0.2416
Toxoplasma gondii	phosphofructokinase PFKII	0.003	0.0078	0.0286
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.0372	0.0295
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.6807	1
Schistosoma mansoni	alpha-glucosidase	0.0145	0.4494	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0038	0.0372	0.5
Schistosoma mansoni	6-phosphofructokinase	0.0113	0.3238	0.7179
Onchocerca volvulus		0.0135	0.4109	0.5177
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1327	0.2416
Leishmania major	ATP-dependent phosphofructokinase	0.0113	0.3238	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 86 uM	Growth inhibition of pro-apoptotic stimuli-sensitive mouse B16F10 cells after 72 hrs by MTT assay	ChEMBL.	22019045
GI50 (functional)	> 100 uM	Growth inhibition of human MCF7 cells after 72 hrs by MTT assay	ChEMBL.	22019045
GI50 (functional)	> 100 uM	Growth inhibition of pro-apoptotic stimuli-resistant human T98G cells after 72 hrs by MTT assay	ChEMBL.	22019045
GI50 (functional)	> 100 uM	Growth inhibition of pro-apoptotic stimuli-resistant human A549 cells after 72 hrs by MTT assay	ChEMBL.	22019045
GI50 (functional)	> 100 uM	Growth inhibition of pro-apoptotic stimuli-resistant human SK-MEL-28 cells after 72 hrs by MTT assay	ChEMBL.	22019045
GI50 (functional)	> 100 uM	Growth inhibition of human PC3 cells after 72 hrs by MTT assay	ChEMBL.	22019045
IC50 (functional)	> 100 uM	Antiplasmodial activity against Plasmodium falciparum F32-Tanzania after 24 hrs	ChEMBL.	20627737

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: CHEMBL1173019

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1145809