TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 634.787 | Formula: C30H46N6O7S
H donors: 5 H acceptors: 7 LogP: 0.14 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)/C=C/S(=O)(=O)c1ccccc1)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C
InChi: 1S/C30H46N6O7S/c1-20(2)18-25(29(40)33-22(19-27(32)38)14-17-44(42,43)23-10-5-4-6-11-23)35-28(39)24(12-7-8-15-31)34-30(41)26-13-9-16-36(26)21(3)37/h4-6,10-11,14,17,20,22,24-26H,7-9,12-13,15-16,18-19,31H2,1-3H3,(H2,32,38)(H,33,40)(H,34,41)(H,35,39)/b17-14+/t22-,24+,25+,26+/m1/s1
InChiKey: FBLIJXUEBLXUGC-SGWIKBSFSA-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)	animal heme peroxidase	0.032	0.4542	0.4542
Brugia malayi	Animal haem peroxidase family protein	0.032	0.4542	0.4542
Schistosoma mansoni	slit	0.0103	0.0546	0.0546
Loa Loa (eye worm)	calpain family protein 1	0.0195	0.2246	0.2246
Echinococcus granulosus	protein jagged 1	0.0103	0.0546	0.0546
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0103	0.0546	0.0546
Loa Loa (eye worm)	cathepsin B	0.0203	0.2389	0.2389
Loa Loa (eye worm)	notch protein	0.0103	0.0546	0.0546
Echinococcus multilocularis	integrin alpha ps	0.0092	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Onchocerca volvulus	Dual oxidase homolog	0.032	0.4542	1
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1837	0.1837
Echinococcus multilocularis	protein jagged 1	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	blistered cuticle protein 3	0.032	0.4542	0.4542
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0615	1	1
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0886	0.0886
Loa Loa (eye worm)	Notch2	0.0103	0.0546	0.0546
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0207	0.2469	0.2469
Echinococcus granulosus	neurogenic locus notch protein 4	0.0103	0.0546	0.0546
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0203	0.2389	0.2389
Brugia malayi	Animal haem peroxidase family protein	0.032	0.4542	0.4542
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Schistosoma mansoni	notch	0.0103	0.0546	0.0546
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0615	1	1
Giardia lamblia	Cathepsin B precursor	0.0203	0.2389	1
Brugia malayi	EGF-like domain containing protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Echinococcus granulosus	protein jagged 2	0.0103	0.0546	0.0546
Echinococcus granulosus	cathepsin b	0.0615	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0615	1	1
Brugia malayi	Cadherin domain containing protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Echinococcus multilocularis	cathepsin b	0.0615	1	1
Echinococcus multilocularis	fibropellin Ia	0.0103	0.0546	0.0546
Echinococcus granulosus	integrin alpha ps	0.0092	0.0336	0.0336
Schistosoma mansoni	hypothetical protein	0.0103	0.0546	0.0546
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0203	0.2389	0.5
Brugia malayi	Peroxidasin	0.032	0.4542	0.4542
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Schistosoma mansoni	hypothetical protein	0.0103	0.0546	0.0546
Schistosoma mansoni	hypothetical protein	0.0103	0.0546	0.0546
Schistosoma mansoni	integrin alpha-4	0.0393	0.5897	0.5897
Echinococcus multilocularis	neurogenic locus notch protein	0.0103	0.0546	0.0546
Schistosoma mansoni	peroxidasin	0.032	0.4542	0.4542
Schistosoma mansoni	notch	0.0103	0.0546	0.0546
Brugia malayi	GCC2 and GCC3 family protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	animal heme peroxidase	0.032	0.4542	0.4542
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Brugia malayi	Delta serrate ligand family protein	0.0103	0.0546	0.0546
Giardia lamblia	Cathepsin B precursor	0.0203	0.2389	1
Loa Loa (eye worm)	hypothetical protein	0.0615	1	1
Echinococcus granulosus	neurogenic locus protein delta	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Brugia malayi	Blistered cuticle protein 3	0.032	0.4542	0.4542
Onchocerca volvulus	Peroxidasin homolog	0.032	0.4542	1
Echinococcus multilocularis	notch	0.0103	0.0546	0.0546
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0203	0.2389	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0103	0.0546	0.0546
Echinococcus multilocularis	slit 2 protein	0.0103	0.0546	0.0546
Giardia lamblia	Cathepsin B precursor	0.0203	0.2389	1
Schistosoma mansoni	integrin alpha-ps	0.0092	0.0336	0.0336
Onchocerca volvulus	Peroxidase homolog	0.032	0.4542	1
Echinococcus granulosus	neurogenic locus notch protein	0.0103	0.0546	0.0546
Schistosoma mansoni	hypothetical protein	0.0103	0.0546	0.0546
Echinococcus granulosus	neurogenic locus notch protein	0.0103	0.0546	0.0546
Plasmodium vivax	calpain, putative	0.0074	0	0.5
Onchocerca volvulus	Peroxidasin homolog	0.032	0.4542	1
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Echinococcus multilocularis	neurogenic locus protein delta	0.0103	0.0546	0.0546
Loa Loa (eye worm)	integrin alpha pat-2	0.0092	0.0336	0.0336
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0103	0.0546	0.0546
Loa Loa (eye worm)	animal heme peroxidase	0.032	0.4542	0.4542
Brugia malayi	calpain family protein 1	0.0195	0.2246	0.2246
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1295	0.1295
Brugia malayi	EGF-like domain containing protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Schistosoma mansoni	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Brugia malayi	EGF-like domain containing protein	0.0103	0.0546	0.0546
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0203	0.2389	0.2389
Brugia malayi	Calcium binding EGF domain containing protein	0.0103	0.0546	0.0546
Echinococcus multilocularis	protein jagged 1	0.0103	0.0546	0.0546
Onchocerca volvulus		0.032	0.4542	1
Schistosoma mansoni	laminin gamma-3 chain	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Brugia malayi	notch-like transmembrane receptor	0.0103	0.0546	0.0546
Echinococcus granulosus	protein jagged 2	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Schistosoma mansoni	notch	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Brugia malayi	Muscle positioning protein 4	0.0103	0.0546	0.0546
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0207	0.2469	0.2469
Brugia malayi	Animal haem peroxidase family protein	0.032	0.4542	0.4542
Echinococcus granulosus	notch	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Schistosoma mansoni	hypothetical protein	0.0103	0.0546	0.0546
Brugia malayi	Integrin alpha pat-2 precursor	0.0092	0.0336	0.0336
Schistosoma mansoni	notch	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Echinococcus multilocularis	cathepsin b	0.0615	1	1
Echinococcus granulosus	cathepsin b	0.0615	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Echinococcus granulosus	fibropellin Ia	0.0103	0.0546	0.0546
Loa Loa (eye worm)	calpain family protein 1	0.0144	0.1295	0.1295
Echinococcus granulosus	delta-like protein 1	0.0103	0.0546	0.0546
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0615	1	1
Brugia malayi	EGF-like domain containing protein	0.0103	0.0546	0.0546
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0615	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0103	0.0546	0.0546
Schistosoma mansoni	peroxidasin	0.032	0.4542	0.4542
Schistosoma mansoni	integrin alpha	0.0092	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Brugia malayi	hypothetical protein	0.032	0.4542	0.4542
Brugia malayi	Cadherin domain containing protein	0.0103	0.0546	0.0546
Onchocerca volvulus	Chorion peroxidase homolog	0.032	0.4542	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Echinococcus granulosus	neural cadherin	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Schistosoma mansoni	notch	0.0103	0.0546	0.0546
Schistosoma mansoni	cell polarity protein	0.0103	0.0546	0.0546
Echinococcus granulosus	peroxidasin	0.032	0.4542	0.4542
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0207	0.2469	0.2469
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Echinococcus granulosus	protein jagged 1	0.0103	0.0546	0.0546
Echinococcus multilocularis	integrin alpha ps	0.0092	0.0336	0.0336
Echinococcus granulosus	slit 2 protein	0.0103	0.0546	0.0546
Echinococcus multilocularis	protein jagged 2	0.0103	0.0546	0.0546
Brugia malayi	Animal haem peroxidase family protein	0.032	0.4542	0.4542
Toxoplasma gondii	cathepsin B	0.0203	0.2389	1
Brugia malayi	calpain family protein 1	0.0195	0.2246	0.2246
Echinococcus granulosus	calpain A	0.0207	0.2469	0.2469
Echinococcus multilocularis	neurogenic locus notch protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	animal heme peroxidase	0.032	0.4542	0.4542
Onchocerca volvulus	Peroxidase homolog	0.032	0.4542	1
Brugia malayi	EGF-like domain containing protein	0.0103	0.0546	0.0546
Brugia malayi	Calcium binding EGF domain containing protein	0.0103	0.0546	0.0546
Brugia malayi	Animal haem peroxidase family protein	0.032	0.4542	0.4542
Schistosoma mansoni	notch	0.0103	0.0546	0.0546
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0207	0.2469	0.2469
Echinococcus multilocularis	peroxidasin	0.032	0.4542	0.4542
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0195	0.2246	0.2246
Brugia malayi	EGF-like domain containing protein	0.0103	0.0546	0.0546
Onchocerca volvulus		0.032	0.4542	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0103	0.0546	0.0546
Schistosoma mansoni	septate junction protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Onchocerca volvulus		0.032	0.4542	1
Onchocerca volvulus		0.0122	0.0886	0.0849
Schistosoma mansoni	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0195	0.2246	0.2246
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0203	0.2389	1
Echinococcus multilocularis	calpain family protein 1, d	0.0144	0.1295	0.1295
Echinococcus multilocularis	neural cadherin	0.0103	0.0546	0.0546
Brugia malayi	EGF-like domain containing protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0546	0.0546
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Loa Loa (eye worm)	hypothetical protein	0.032	0.4542	0.4542
Echinococcus multilocularis	calpain A	0.0207	0.2469	0.2469

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Inhibition of Toxoplasma gondii 2F1 invasion in HFF cells assessed as beta-galactosidase activity at 10 uM	ChEMBL.	17145790

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

No external resources registered for this compound

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 417050