TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 541.593 | Formula: C28H35N3O8
H donors: 5 H acceptors: 8 LogP: 0.16 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(CC(=O)O)(CC(=O)O)O.COc1ccc(cc1)C1(CCCC1)NCc1c(C)nc2n1cccc2C
InChi: 1S/C22H27N3O.C6H8O7/c1-16-7-6-14-25-20(17(2)24-21(16)25)15-23-22(12-4-5-13-22)18-8-10-19(26-3)11-9-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-11,14,23H,4-5,12-13,15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChiKey: NTICAWGJQYSWTI-UHFFFAOYSA-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
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Entamoeba histolytica	type A flavoprotein, putative	0.0027	0.3033	0.5
Schistosoma mansoni	septate junction protein	0.0011	0.043	0.043
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0027	0.3033	0.3033
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0011	0.043	0.043
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.043	0.043
Echinococcus multilocularis	peroxidasin	0.0011	0.0436	0.0436
Echinococcus multilocularis	roundabout 2	0.0011	0.043	0.043
Leishmania major	p450 reductase, putative	0.0072	1	1
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0011	0.043	1
Echinococcus multilocularis	lachesin	0.0011	0.043	0.043
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0027	0.3033	0.3033
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0011	0.043	0.043
Echinococcus multilocularis	hemicentin 1	0.0011	0.043	0.043
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.005	0.657	0.657
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0011	0.043	0.043
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0011	0.043	0.043
Schistosoma mansoni	hypothetical protein	0.0011	0.043	0.043
Echinococcus multilocularis	Immunoglobulin	0.0039	0.4857	0.4857
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Schistosoma mansoni	hypothetical protein	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Echinococcus granulosus	methionine synthase reductase	0.0044	0.5684	0.5684
Mycobacterium tuberculosis	Probable oxidoreductase	0.0008	0	0.5
Schistosoma mansoni	basigin related	0.0011	0.043	0.043
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0072	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Schistosoma mansoni	basigin related	0.0011	0.043	0.043
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Brugia malayi	Peroxidasin	0.0011	0.0436	0.0436
Echinococcus multilocularis	nephrin	0.0039	0.4857	0.4857
Schistosoma mansoni	netrin receptor unc5	0.0011	0.043	0.043
Schistosoma mansoni	peroxidasin	0.0011	0.0436	0.0436
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Entamoeba histolytica	type A flavoprotein, putative	0.0027	0.3033	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Brugia malayi	FAD binding domain containing protein	0.0044	0.5684	0.5684
Echinococcus multilocularis	Immunoglobulin subtype	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin domain containing protein	0.0011	0.043	0.043
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0072	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0011	0.043	0.043
Echinococcus granulosus	nephrin	0.0039	0.4857	0.4857
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.0436	0.0436
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0027	0.3033	0.3033
Echinococcus multilocularis	Immunoglobulin	0.0011	0.043	0.043
Schistosoma mansoni	septate junction protein	0.0011	0.043	0.043
Schistosoma mansoni	neuroglian	0.0011	0.043	0.043
Schistosoma mansoni	nephrin	0.0011	0.043	0.043
Brugia malayi	Prion-like-	0.0011	0.043	0.043
Schistosoma mansoni	cell adhesion molecule	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin domain containing protein	0.0011	0.043	0.043
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0011	0.043	0.043
Echinococcus multilocularis	hemicentin 1	0.0011	0.043	0.043
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.005	0.657	0.657
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0008	0	0.5
Loa Loa (eye worm)	immunoglobulin domain-containing protein	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Giardia lamblia	Hypothetical protein	0.0063	0.8717	1
Loa Loa (eye worm)	hypothetical protein	0.0072	1	1
Schistosoma mansoni	hypothetical protein	0.0011	0.043	0.043
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0072	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0072	1	1
Echinococcus multilocularis	Immunoglobulin	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.005	0.657	0.657
Echinococcus multilocularis	irregular chiasm roughest protein immunoglobulin set domain containing protein	0.0039	0.4857	0.4857
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0011	0.043	0.043
Schistosoma mansoni	cell adhesion molecule	0.0011	0.043	0.043
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0044	0.5684	0.5684
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Echinococcus multilocularis	roundabout 2	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0436	0.0436
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0011	0.043	0.043
Echinococcus multilocularis	low density lipoprotein receptor (ldl)	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Schistosoma mansoni	netrin receptor unc5	0.0011	0.043	0.043
Schistosoma mansoni	cell adhesion molecule	0.0011	0.043	0.043
Schistosoma mansoni	hypothetical protein	0.0039	0.4857	0.4857
Echinococcus granulosus	3'partial\|cell adhesion molecule:down regulated by	0.0011	0.043	0.043
Echinococcus granulosus	hemicentin 1	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0011	0.043	0.043
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0011	0.043	0.043
Leishmania major	hypothetical protein, conserved	0.0027	0.3033	0.3033
Trichomonas vaginalis	sulfite reductase, putative	0.0072	1	1
Schistosoma mansoni	nephrin related	0.0011	0.043	0.043
Echinococcus granulosus	low density lipoprotein receptor ldl	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Brugia malayi	FAD binding domain containing protein	0.0072	1	1
Schistosoma mansoni	cell adhesion molecule	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0072	1	1
Echinococcus granulosus	netrin receptor unc 5	0.0011	0.043	0.043
Chlamydia trachomatis	sulfite reductase	0.0044	0.5684	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0036	0.4402	0.4402
Schistosoma mansoni	titin	0.0011	0.043	0.043
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0011	0.043	0.043
Echinococcus granulosus	Immunoglobulin	0.0011	0.043	0.043
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0027	0.3033	0.3033
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0008	0	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0072	1	1
Schistosoma mansoni	tyrosine kinase	0.0011	0.043	0.043
Mycobacterium tuberculosis	Probable monooxygenase	0.0008	0	0.5
Toxoplasma gondii	flavodoxin domain-containing protein	0.0036	0.4316	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0011	0.043	0.043
Echinococcus multilocularis	pro neuregulin 2, membrane bound	0.0011	0.043	0.043
Brugia malayi	flavodoxin family protein	0.0027	0.3033	0.3033
Echinococcus granulosus	roundabout 2	0.0011	0.043	0.043
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0044	0.5684	0.5684
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0072	1	1
Schistosoma mansoni	cytochrome P450 reductase	0.0072	1	1
Brugia malayi	Heparan sulfate	0.0011	0.043	0.043
Giardia lamblia	Nitric oxide synthase, inducible	0.0063	0.8717	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0072	1	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0063	0.8717	0.8159
Echinococcus granulosus	Immunoglobulin	0.0011	0.043	0.043
Schistosoma mansoni	cell adhesion molecule	0.0011	0.043	0.043
Schistosoma mansoni	diflavin oxidoreductase	0.0036	0.4316	0.4316
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0011	0.043	0.043
Entamoeba histolytica	type A flavoprotein, putative	0.0027	0.3033	0.5
Toxoplasma gondii	flavodoxin domain-containing protein	0.0036	0.4316	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Echinococcus multilocularis	conserved hypothetical protein	0.0039	0.4857	0.4857
Schistosoma mansoni	hypothetical protein	0.0039	0.4857	0.4857
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0072	1	1
Echinococcus multilocularis	tyrosine protein kinase otk	0.0011	0.043	0.043
Echinococcus multilocularis	neuroglian	0.0011	0.043	0.043
Echinococcus granulosus	contactin	0.0011	0.043	0.043
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0011	0.043	0.043
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0011	0.043	0.043
Echinococcus granulosus	peroxidasin	0.0011	0.0436	0.0436
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0072	1	1
Plasmodium vivax	flavodoxin domain containing protein	0.0063	0.8717	0.8717
Brugia malayi	basement membrane proteoglycan	0.0011	0.043	0.043
Echinococcus multilocularis	netrin receptor unc 5	0.0011	0.043	0.043
Loa Loa (eye worm)	LAD-2 short isoform	0.0011	0.043	0.043
Mycobacterium tuberculosis	Possible oxygenase	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Echinococcus multilocularis	roundabout 2	0.0011	0.043	0.043
Entamoeba histolytica	type A flavoprotein, putative	0.0027	0.3033	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0072	1	1
Brugia malayi	basement membrane proteoglycan precursor	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Echinococcus granulosus	tyrosine protein kinase otk	0.0011	0.043	0.043
Plasmodium falciparum	nitric oxide synthase, putative	0.0072	1	1
Echinococcus granulosus	lachesin	0.0011	0.043	0.043
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0011	0.043	0.043
Schistosoma mansoni	roundabout	0.0011	0.043	0.043
Schistosoma mansoni	cell adhesion molecule	0.0011	0.043	0.043
Schistosoma mansoni	hypothetical protein	0.0011	0.043	0.043
Brugia malayi	hypothetical protein	0.005	0.657	0.657
Echinococcus granulosus	roundabout 2	0.0011	0.043	0.043
Schistosoma mansoni	hypothetical protein	0.0011	0.043	0.043
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0072	1	1
Schistosoma mansoni	septate junction protein	0.0011	0.043	0.043
Echinococcus granulosus	roundabout 2	0.0011	0.043	0.043
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0072	1	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0011	0.043	0.043
Entamoeba histolytica	type A flavoprotein, putative	0.0027	0.3033	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Echinococcus granulosus	irregular chiasm roughest protein	0.0039	0.4857	0.4857
Loa Loa (eye worm)	flavodoxin family protein	0.0027	0.3033	0.3033
Schistosoma mansoni	hypothetical protein	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Echinococcus granulosus	Immunoglobulin subtype	0.0011	0.043	0.043
Treponema pallidum	flavodoxin	0.0027	0.3033	1
Plasmodium vivax	hypothetical protein, conserved	0.0027	0.3033	0.3033
Echinococcus multilocularis	cell adhesion molecule:down regulated by	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin domain containing protein	0.0011	0.043	0.043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.005	0.657	0.657
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0072	1	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0027	0.3033	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.043	0.043
Schistosoma mansoni	basigin related	0.0011	0.043	0.043
Echinococcus granulosus	nephrin	0.0039	0.4857	0.4857
Echinococcus granulosus	basement membrane specific heparan sulfate	0.0011	0.043	0.043
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0072	1	1
Echinococcus granulosus	Immunoglobulin	0.0039	0.4857	0.4857
Echinococcus multilocularis	leucine rich repeat containing protein 4	0.0011	0.043	0.043
Schistosoma mansoni	septate junction protein	0.0011	0.043	0.043
Echinococcus granulosus	pro neuregulin 2 membrane bound	0.0011	0.043	0.043
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0027	0.3033	0.3033
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0011	0.043	0.043
Echinococcus granulosus	neuroglian	0.0011	0.043	0.043
Leishmania major	cytochrome P450 reductase, putative	0.0063	0.8717	0.8717
Trypanosoma cruzi	p450 reductase, putative	0.0072	1	1
Echinococcus multilocularis	methionine synthase reductase	0.0044	0.5684	0.5684

Activities

No activities found for this compound.

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: CHEMBL3504651

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 2073051