TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1014.01 | Formula: C43H59N13O16
H donors: 13 H acceptors: 18 LogP: -3.17 Rotable bonds: 15
Rule of 5 violations (Lipinski): 4
SMILES: OC(=O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CCC(=O)N)Nn2nnc(c2)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C1=O)CCC2)CC(C)C)CC(=O)O)C(=O)N
InChi: 1S/C43H59N13O16/c1-20(2)14-27-38(67)49-30(18-35(63)64)41(70)47-26(36(45)65)16-22-19-56(54-52-22)53-24(9-11-32(44)58)37(66)48-28(15-21-5-7-23(57)8-6-21)39(68)50-29(17-34(61)62)40(69)46-25(10-12-33(59)60)43(72)55-13-3-4-31(55)42(71)51-27/h5-8,19-20,24-31,53,57H,3-4,9-18H2,1-2H3,(H2,44,58)(H2,45,65)(H,46,69)(H,47,70)(H,48,66)(H,49,67)(H,50,68)(H,51,71)(H,59,60)(H,61,62)(H,63,64)/t24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChiKey: YEAMXJZHZMFMOR-NLXVKQHPSA-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	0.0058	0.0952	0.0952
Echinococcus multilocularis	Immunoglobulin	0.0046	0.0518	0.0518
Brugia malayi	hypothetical protein	0.0058	0.0952	0.0952
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0108	0.2731	0.5
Brugia malayi	hypothetical protein	0.0058	0.0952	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0518	0.0518
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0108	0.2731	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0518	0.0518
Echinococcus granulosus	Immunoglobulin	0.0046	0.0518	0.0518
Brugia malayi	hypothetical protein	0.0058	0.0952	0.0952
Echinococcus multilocularis	roundabout 2	0.0073	0.1472	0.1472
Brugia malayi	hypothetical protein	0.0058	0.0952	0.0952
Brugia malayi	hypothetical protein	0.0058	0.0952	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1472	0.1472
Echinococcus multilocularis	C type lectin domian containing protein	0.0058	0.0952	0.0952
Schistosoma mansoni	c4b-binding protein beta chain	0.0058	0.0952	0.0952
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0061	0.1053	0.1053
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0952	0.0952
Plasmodium falciparum	thioredoxin reductase	0.0108	0.2731	0.1966
Brugia malayi	Thioredoxin reductase	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0952	0.0952
Plasmodium falciparum	glutathione reductase	0.0311	1	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0108	0.2731	0.2731
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0108	0.2731	0.2731
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0311	1	1
Echinococcus multilocularis	Immunoglobulin	0.0046	0.0518	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0518	0.0518
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0079	0.1708	0.1708
Onchocerca volvulus		0.0058	0.0952	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0952	0.0952
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0108	0.2731	0.2731
Trichomonas vaginalis	mercuric reductase, putative	0.0108	0.2731	0.5
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0108	0.2731	0.2731
Toxoplasma gondii	rhoptry neck protein RON1	0.0058	0.0952	0.0952
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0108	0.2731	0.1966
Echinococcus granulosus	c4b binding protein beta chain	0.0058	0.0952	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0518	0.0518
Onchocerca volvulus		0.0058	0.0952	1
Plasmodium vivax	thioredoxin reductase, putative	0.0311	1	1
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0058	0.0952	0.0952
Brugia malayi	Sushi domain	0.0058	0.0952	0.0952
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0046	0.0518	0.0518
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0108	0.2731	0.2731
Echinococcus granulosus	twitchin	0.0058	0.0955	0.0955
Onchocerca volvulus		0.0058	0.0952	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0952	0.0952
Trichomonas vaginalis	glutathione reductase, putative	0.0108	0.2731	0.5
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0108	0.2731	0.5
Echinococcus granulosus	neuroglian	0.0058	0.0937	0.0937
Brugia malayi	pregnancy-associated plasma protein-A	0.0058	0.0952	0.0952
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0108	0.2731	0.5
Onchocerca volvulus		0.0058	0.0952	1
Onchocerca volvulus		0.0058	0.0952	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1472	0.1472
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0046	0.0518	0.0518
Plasmodium falciparum	glutathione reductase	0.0108	0.2731	0.1966
Schistosoma mansoni	vesicular amine transporter	0.0046	0.0518	0.0518
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0311	1	1
Plasmodium falciparum	thioredoxin reductase	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1053	0.1053
Schistosoma mansoni	cell adhesion molecule	0.0061	0.1053	0.1053
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1184	0.1184
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0046	0.0518	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0518	0.0518
Echinococcus granulosus	defective proboscis extension response	0.0046	0.0518	0.0518
Loa Loa (eye worm)	glutathione reductase	0.0311	1	1
Plasmodium vivax	glutathione reductase, putative	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0952	0.0952
Echinococcus granulosus	roundabout 2	0.0073	0.1472	0.1472
Onchocerca volvulus		0.0058	0.0952	1
Onchocerca volvulus		0.0058	0.0952	1
Brugia malayi	hypothetical protein	0.0046	0.0518	0.0518
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0061	0.1053	0.1053
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0108	0.2731	0.5
Onchocerca volvulus		0.0058	0.0952	1
Toxoplasma gondii	thioredoxin reductase	0.0311	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0108	0.2731	0.5
Schistosoma mansoni	nephrin	0.0058	0.0937	0.0937
Loa Loa (eye worm)	thioredoxin reductase	0.0311	1	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0108	0.2731	0.2731
Brugia malayi	hypothetical protein	0.0058	0.0952	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0518	0.0518
Treponema pallidum	NADH oxidase	0.0108	0.2731	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0108	0.2731	1
Onchocerca volvulus		0.0058	0.0952	1
Trypanosoma brucei	trypanothione reductase	0.0311	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0108	0.2731	0.1966
Leishmania major	trypanothione reductase	0.0311	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0311	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0108	0.2731	0.5
Toxoplasma gondii	rhoptry neck protein RON9	0.0058	0.0952	0.0952
Brugia malayi	GCC2 and GCC3 family protein	0.009	0.2075	0.2075
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0108	0.2731	0.1966
Brugia malayi	hypothetical protein	0.0058	0.0952	0.0952
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0061	0.1053	0.1053
Echinococcus granulosus	C type lectin domian containing protein	0.0058	0.0952	0.0952
Echinococcus granulosus	thioredoxin glutathione reductase	0.0311	1	1
Echinococcus multilocularis	c4b binding protein beta chain	0.0058	0.0952	0.0952
Onchocerca volvulus		0.0058	0.0952	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0079	0.1708	0.1708
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0108	0.2731	0.1966
Loa Loa (eye worm)	hypothetical protein	0.009	0.2075	0.2075
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0952	0.0952
Echinococcus multilocularis	neuroglian	0.0058	0.0937	0.0937
Brugia malayi	Fibronectin type III domain containing protein	0.0046	0.0518	0.0518
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0046	0.0518	0.0518

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0 %	Displacement of biotinylated VEGF165 from human recombinant VEGFR1 at 100 uM	ChEMBL.	17826090
Activity (binding)	= 0 %	Displacement of biotinylated VEGF165 from human recombinant VEGFR1 at 100 uM	ChEMBL.	17826090
IC50 (binding)	0	Displacement of biotinylated VEGF165 from human recombinant VEGFR1	ChEMBL.	17826090

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: CHEMBL398967

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 501050