TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.383 | Formula: C20H21NO7
H donors: 0 H acceptors: 3 LogP: 3.94 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1cc(OC)c(c(c1c1ccccc1/C=C(/[N+](=O)[O-])\C)OC)OC
InChi: 1S/C20H21NO7/c1-12(21(23)24)10-13-8-6-7-9-14(13)17-15(20(22)28-5)11-16(25-2)18(26-3)19(17)27-4/h6-11H,1-5H3/b12-10+
InChiKey: NVXHODHFFJXHON-ZRDIBKRKSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	0.003	0.0054	0.0359
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0029	0.0027	0.0082
Brugia malayi	glutathione reductase	0.0073	0.0751	0.502
Brugia malayi	AMP-binding enzyme family protein	0.0041	0.0219	0.1468
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0027	0.0001	0.0005
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0048	0.034	0.0906
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0041	0.0219	0.0525
Brugia malayi	hypothetical protein	0.012	0.1495	1
Schistosoma mansoni	hypothetical protein	0.029	0.425	0.425
Plasmodium vivax	acyl-CoA synthetase, putative	0.003	0.0054	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1028	0.6876
Echinococcus multilocularis	protein patched	0.0039	0.0192	0.0192
Mycobacterium tuberculosis	Probable reductase	0.0168	0.2271	0.7071
Entamoeba histolytica	acyl-coA synthetase, putative	0.0041	0.0219	0.1298
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0085	0.0942	0.6303
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0027	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0506	0.3386
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0041	0.0219	0.1298
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0029	0.0027	0.0082
Schistosoma mansoni	aldehyde dehydrogenase	0.0048	0.034	0.034
Mycobacterium tuberculosis	Probable dehydrogenase	0.0168	0.2271	0.7071
Echinococcus multilocularis	Niemann Pick C1 protein	0.0091	0.1028	0.1028
Plasmodium falciparum	thioredoxin reductase	0.0073	0.0751	0.2336
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0085	0.0942	0.6303
Schistosoma mansoni	P2X receptor subunit	0.0646	1	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0041	0.0219	0.0681
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0041	0.0219	0.0681
Echinococcus multilocularis	geminin	0.029	0.425	0.425
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0027	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0942	0.6303
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0027	0.0001	0.0001
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0219	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0219	0.1468
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0048	0.034	0.034
Onchocerca volvulus	Huntingtin homolog	0.0097	0.113	0.7135
Brugia malayi	latrophilin 2 splice variant baaae	0.0058	0.0506	0.3386
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0027	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.012	0.1495	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0192	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0027	0.0001	0.0001
Schistosoma mansoni	hypothetical protein	0.0033	0.0099	0.0099
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0048	0.034	0.0906
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0186	0.2573	0.7867
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0027	0.0001	0.0001
Echinococcus granulosus	expressed conserved protein	0.0085	0.0939	0.0939
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0048	0.034	0.1057
Echinococcus granulosus	sterol regulatory element binding protein	0.0039	0.0192	0.0192
Schistosoma mansoni	hypothetical protein	0.0037	0.017	0.017
Brugia malayi	AMP-binding enzyme family protein	0.0041	0.0219	0.1468
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.003	0.0054	0.0165
Schistosoma mansoni	microtubule-associated protein tau	0.0546	0.8384	0.8384
Loa Loa (eye worm)	hypothetical protein	0.003	0.0054	0.0359
Echinococcus granulosus	microtubule associated protein 2	0.0546	0.8384	0.8384
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0041	0.0219	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0097	0.113	0.7555
Schistosoma mansoni	aldehyde dehydrogenase	0.0048	0.034	0.034
Brugia malayi	CHE-14 protein	0.0039	0.0192	0.1285
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0219	0.0525
Echinococcus multilocularis	microtubule associated protein 2	0.0546	0.8384	0.8384
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0041	0.0219	0.0525
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0048	0.034	0.034
Trypanosoma cruzi	trypanothione reductase, putative	0.0073	0.0751	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0168	0.2271	0.7071
Echinococcus granulosus	Protein patched homolog 1	0.0039	0.0192	0.0192
Leishmania major	4-coumarate:coa ligase-like protein	0.0041	0.0219	0.2917
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0033	0.0099	0.0099
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0186	0.2573	0.8012
Leishmania major	4-coumarate:coa ligase-like protein	0.0041	0.0219	0.2917
Echinococcus granulosus	geminin	0.029	0.425	0.425
Schistosoma mansoni	hypothetical protein	0.0058	0.0506	0.0506
Echinococcus multilocularis	expressed conserved protein	0.0085	0.0939	0.0939
Brugia malayi	Isocitrate dehydrogenase	0.0027	0.0001	0.0005
Echinococcus multilocularis	isocitrate dehydrogenase	0.0027	0.0001	0.0001
Schistosoma mansoni	patched 1	0.0039	0.0192	0.0192
Echinococcus multilocularis	protein dispatched 1	0.0044	0.0281	0.0281
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0168	0.2271	0.6857
Plasmodium vivax	glutathione reductase, putative	0.0073	0.0751	0.2336
Brugia malayi	hypothetical protein	0.0097	0.113	0.7555
Mycobacterium tuberculosis	Probable oxidoreductase	0.0186	0.2573	0.8012
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0219	0.1468
Echinococcus granulosus	Niemann Pick C1 protein	0.013	0.1656	0.1656
Echinococcus granulosus	p2X purinoceptor 4	0.0646	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0041	0.0219	0.0525
Echinococcus multilocularis	Niemann Pick C1 protein	0.013	0.1656	0.1656
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0092	0.1051	0.1051
Echinococcus granulosus	p2X purinoceptor 4	0.0646	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0073	0.0751	0.502
Brugia malayi	AMP-binding enzyme family protein	0.0041	0.0219	0.1468
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0041	0.0219	0.1298
Schistosoma mansoni	P2X receptor subunit	0.0646	1	1
Schistosoma mansoni	hypothetical protein	0.0037	0.017	0.017
Loa Loa (eye worm)	hypothetical protein	0.003	0.0054	0.0359
Schistosoma mansoni	hypothetical protein	0.029	0.425	0.425
Plasmodium vivax	thioredoxin reductase, putative	0.0073	0.0751	0.2336
Echinococcus multilocularis	p2X purinoceptor 4	0.0646	1	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0646	1	1
Schistosoma mansoni	P2X receptor subunit	0.0646	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0039	0.0192	0.0192
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0033	0.0099	0.0099
Schistosoma mansoni	hypothetical protein	0.0037	0.017	0.017
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0186	0.2573	0.8012
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0085	0.0942	0.6303
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0219	0.0525
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0642	0.9929	0.9929
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0168	0.2271	0.7071
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0029	0.0027	0.0082
Mycobacterium leprae	PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC	0.0226	0.3211	1
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0226	0.3211	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0219	0.0525
Plasmodium falciparum	acyl-CoA synthetase	0.003	0.0054	0.0165
Toxoplasma gondii	aldehyde dehydrogenase	0.0048	0.034	0.4524
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0091	0.1028	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0646	1	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0074	0.0757	0.0757
Onchocerca volvulus	Huntingtin homolog	0.0097	0.113	0.7135
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0226	0.3211	1
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0226	0.3211	1
Brugia malayi	isocitrate dehydrogenase	0.0027	0.0001	0.0005
Loa Loa (eye worm)	glutathione reductase	0.0073	0.0751	0.502
Onchocerca volvulus		0.012	0.1495	1
Trypanosoma brucei	trypanothione reductase	0.0073	0.0751	1
Treponema pallidum	hypothetical protein	0.0226	0.3211	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.0091	0.1028	0.1028
Brugia malayi	Niemann-Pick C1 protein precursor	0.0091	0.1028	0.6876
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0073	0.0751	0.2336
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0226	0.3211	1
Leishmania major	trypanothione reductase	0.0073	0.0751	1
Schistosoma mansoni	transcription factor LCR-F1	0.0033	0.0099	0.0099
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0074	0.0757	0.0757
Toxoplasma gondii	thioredoxin reductase	0.0073	0.0751	1
Brugia malayi	Thioredoxin reductase	0.0073	0.0751	0.502
Schistosoma mansoni	P2X receptor subunit	0.0646	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0054	0.0359
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.003	0.0054	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0029	0.0027	0.0082
Schistosoma mansoni	hypothetical protein	0.0037	0.017	0.017
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0219	0.1468
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0168	0.2271	0.7071
Brugia malayi	hypothetical protein	0.0033	0.0099	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0334	0.2231
Plasmodium falciparum	glutathione reductase	0.0073	0.0751	0.2336
Loa Loa (eye worm)	hypothetical protein	0.003	0.0054	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0097	0.113	0.7555
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0048	0.034	0.0906
Leishmania major	4-coumarate:coa ligase-like protein	0.0041	0.0219	0.2917
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0039	0.0192	0.1285
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0048	0.034	0.4524
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0168	0.2271	0.7071
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0192	0.1285

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 6.95 uM	Cytotoxicity against human KB cells by SRB assay	ChEMBL.	24315191

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: CHEMBL3099452

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 1817994