TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1025.28 | Formula: C59H76N8O8
H donors: 9 H acceptors: 7 LogP: 6.46 Rotable bonds: 34
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC)Cc1ccc(cc1)OCc1ccccc1)Cc1ccc(cc1)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2c(c1)cccc2)N)CC1CCCCC1
InChi: 1S/C59H76N8O8/c1-2-3-20-50(59(73)74)64-57(71)52(37-41-25-30-47(31-26-41)75-38-42-16-8-5-9-17-42)67-58(72)53(36-40-23-28-46(61)29-24-40)66-55(69)49(21-12-13-32-60)63-56(70)51(35-39-14-6-4-7-15-39)65-54(68)48(62)34-43-22-27-44-18-10-11-19-45(44)33-43/h5,8-11,16-19,22-31,33,39,48-53H,2-4,6-7,12-15,20-21,32,34-38,60-62H2,1H3,(H,63,70)(H,64,71)(H,65,68)(H,66,69)(H,67,72)(H,73,74)/t48-,49-,50-,51-,52-,53-/m0/s1
InChiKey: WCHMIALONYFWSU-PEEMADJISA-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)	intermediate filament protein	0.0054	0.3977	0.3977
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.0074	0.5681	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0177	0.0312
Loa Loa (eye worm)	inositol-1	0.0036	0.2397	0.2397
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.2401	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.4411	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0177	0.0312
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0177	0.0177
Echinococcus granulosus	lamin dm0	0.0054	0.3977	0.7
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.4411	0.7765
Onchocerca volvulus		0.0054	0.3977	1
Echinococcus multilocularis	lamin	0.0054	0.3977	0.7
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1541	0.1541
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1455	0.1455
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0177	0.0312
Entamoeba histolytica	hypothetical protein	0.0074	0.5681	1
Schistosoma mansoni	coup transcription factor	0.001	0.0177	0.0312
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0177	0.0312
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.2397	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.4411	0.7765
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.2397	0.4219
Echinococcus granulosus	intermediate filament protein	0.0054	0.3977	0.7
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0177	0.0312
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0177	0.0312
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Schistosoma mansoni	inositol monophosphatase	0.0036	0.2397	0.4219
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0177	0.0177
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0177	0.0312
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.2401	1
Brugia malayi	ecdysteroid receptor	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0053	0.3891	0.3891
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.4411	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0074	0.5681	1
Brugia malayi	Inositol-1	0.0036	0.2397	0.2397
Brugia malayi	Intermediate filament tail domain containing protein	0.0054	0.3977	0.3977
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.4411	0.7765
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0177	0.0177
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0029	0.1791	0.1791
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0036	0.2401	0.4226
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0177	0.0312
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0177	0.0177
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0177	0.0312
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0177	0.0312
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0177	0.0177
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0177	0.0312
Brugia malayi	intermediate filament protein	0.0054	0.3977	0.3977
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0177	0.0312
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0177	0.0312
Echinococcus granulosus	lamin	0.0054	0.3977	0.7
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0177	0.0177
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0177	0.0312
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.4411	1
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0036	0.2401	0.4226
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0177	0.0177
Entamoeba histolytica	hypothetical protein	0.0074	0.5681	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0177	0.0312
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0036	0.2401	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0177	0.0312
Brugia malayi	nuclear hormone receptor	0.001	0.0177	0.0177
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0177	0.0312
Onchocerca volvulus		0.0054	0.3977	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0177	0.0312
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0177	0.0177
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0054	0.3977	0.3977
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0177	0.0312
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0036	0.2401	0.2401
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0177	0.0177
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0177	0.0312
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.4411	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.4411	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0177	0.0312
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0177	0.0177
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0036	0.2401	0.0011
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0026	0.1541	0.2712
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0177	0.0312
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0036	0.2401	1
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0036	0.2401	0.4226
Brugia malayi	hypothetical protein	0.0074	0.5681	0.5681
Schistosoma mansoni	lamin	0.0054	0.3977	0.7
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0074	0.5681	1
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0036	0.2401	0.4226
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0177	0.0177
Entamoeba histolytica	hypothetical protein	0.0074	0.5681	1
Echinococcus granulosus	ubiquitin specific protease 41	0.0036	0.2401	0.4226
Schistosoma mansoni	inositol monophosphatase	0.0036	0.2397	0.4219
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1455	0.1455
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.4411	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0177	0.0177
Schistosoma mansoni	lamin	0.0054	0.3977	0.7
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0177	0.0177
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0177	0.0312
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0177	0.0312
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0036	0.2401	0.4226
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0036	0.2401	1
Echinococcus multilocularis	lamin dm0	0.0054	0.3977	0.7
Echinococcus multilocularis	musashi	0.0054	0.3977	0.7
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.2401	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0177	0.0177
Schistosoma mansoni	transcription factor LCR-F1	0.0074	0.5681	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0054	0.3977	0.3977
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.4411	0.7765
Entamoeba histolytica	hypothetical protein	0.0074	0.5681	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2401	0.2401
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0177	0.0312
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0177	0.0177
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.2397	0.4219
Brugia malayi	cytoplasmic intermediate filament protein	0.0029	0.1791	0.1791
Brugia malayi	steroid hormone receptor	0.001	0.0177	0.0177
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0177	0.0177
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0026	0.1541	0.2712
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.2401	1
Echinococcus multilocularis	ubiquitin specific protease 41	0.0036	0.2401	0.4226
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0036	0.2401	0.0019
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0177	0.0312
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0177	0.0177
Schistosoma mansoni	intermediate filament proteins	0.0054	0.3977	0.7
Brugia malayi	nuclear receptor NHR-88	0.001	0.0177	0.0177
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0036	0.2401	0.4226
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0177	0.0177
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0032	0.2069	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0177	0.0177
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0177	0.0312
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0177	0.0312
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0177	0.0312
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0177	0.0177
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0177	0.0312

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 24.1 uM	Inhibition of wild type HIV1 HXB2 protease	ChEMBL.	19539482

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: CHEMBL569479

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1068638