TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 569.608 | Formula: C24H39N7O9
H donors: 4 H acceptors: 7 LogP: -1.2 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)/C=C/C(=O)N(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(CC1)C(=O)OC(C)(C)C)C)C)CC(=O)N
InChi: 1S/C24H39N7O9/c1-7-39-19(34)9-8-18(33)31(14-17(25)32)28-21(36)16(3)26-20(35)15(2)27-22(37)29-10-12-30(13-11-29)23(38)40-24(4,5)6/h8-9,15-16H,7,10-14H2,1-6H3,(H2,25,32)(H,26,35)(H,27,37)(H,28,36)/b9-8+/t15-,16+/m1/s1
InChiKey: JWPYYCZDPBGMRG-USQNJUIBSA-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

Species	Target name	Source	Bibliographic reference
Ixodes ricinus	Legumain-like protease	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Legumain homolog	Get druggable targets OG5_130263	All targets in OG5_130263
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	Get druggable targets OG5_130263	All targets in OG5_130263
Loa Loa (eye worm)	peptidase C13 family protein	Get druggable targets OG5_130263	All targets in OG5_130263
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	Get druggable targets OG5_130263	All targets in OG5_130263
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	Get druggable targets OG5_130263	All targets in OG5_130263
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130263	All targets in OG5_130263
Brugia malayi	Peptidase C13 family protein	Get druggable targets OG5_130263	All targets in OG5_130263
Schistosoma mansoni	family C13 non-peptidase homologue (C13 family)	Get druggable targets OG5_130263	All targets in OG5_130263
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	Get druggable targets OG5_130263	All targets in OG5_130263
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	Get druggable targets OG5_130263	All targets in OG5_130263
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	Get druggable targets OG5_130263	All targets in OG5_130263
Schistosoma mansoni	hemoglobinase (C13 family)	Get druggable targets OG5_130263	All targets in OG5_130263
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	Get druggable targets OG5_130263	All targets in OG5_130263
Schistosoma japonicum	ko:K01369 legumain [EC3.4.22.34], putative	Get druggable targets OG5_130263	All targets in OG5_130263
Schistosoma mansoni	hemoglobinase (C13 family)	Get druggable targets OG5_130263	All targets in OG5_130263

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Serine\/arginine repetitive matrix protein 1 homolog	Legumain-like protease	441 aa	423 aa	41.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0305	0.013
Echinococcus granulosus	lamin dm0	0.0026	0.0427	0.02
Schistosoma mansoni	hypothetical protein	0.014	0.4405	0.4272
Brugia malayi	intermediate filament protein	0.0026	0.0427	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0028	0.049	0.049
Schistosoma mansoni	lamin	0.0026	0.0427	0.02
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1067	0.1813
Trypanosoma cruzi	cysteine peptidase, Clan CD, family C13, putative	0.0042	0.0987	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0183	0.5884	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0427	0.0427
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0427	0.02
Brugia malayi	Peptidase C13 family protein	0.0183	0.5884	1
Loa Loa (eye worm)	peptidase C13 family protein	0.0183	0.5884	0.5884
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.049	0.0266
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0305	0.013
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.049	0.3431
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0183	0.5884	1
Entamoeba histolytica	GPI-anchor transamidase, putative	0.0042	0.0987	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1067	0.0856
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0427	0.0725
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.049	0.3431
Leishmania major	GPI-anchor transamidase subunit 8 (GPI8), putative	0.0042	0.0987	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1067	0.0856
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0183	0.5884	1
Schistosoma mansoni	hemoglobinase (C13 family)	0.0183	0.5884	0.5787
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0305	0.0973
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1067	0.1067
Schistosoma mansoni	importin beta-1	0.0028	0.049	0.0266
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.049	0.3431
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0305	0.013
Trypanosoma brucei	GPI-anchor transamidase subunit 8 (GPI8)	0.0042	0.0987	1
Plasmodium vivax	GPI-anchor transamidase, putative	0.0042	0.0987	1
Echinococcus multilocularis	lamin	0.0026	0.0427	0.02
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0427	0.0427
Echinococcus multilocularis	lamin dm0	0.0026	0.0427	0.02
Loa Loa (eye worm)	hypothetical protein	0.0026	0.041	0.041
Brugia malayi	RNA, U transporter 1	0.008	0.2303	0.3913
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0231	0.0231
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0042	0.0987	0.1338
Brugia malayi	Importin beta-1 subunit	0.0028	0.049	0.0833
Brugia malayi	GPI-anchor transamidase	0.0042	0.0987	0.1678
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0987	0.0987
Schistosoma mansoni	family C13 non-peptidase homologue (C13 family)	0.0183	0.5884	0.5787
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1067	0.0856
Echinococcus granulosus	lamin	0.0026	0.0427	0.02
Plasmodium falciparum	GPI-anchor transamidase, putative	0.0042	0.0987	1
Schistosoma mansoni	glycosylphosphatidylinositol:protein transamidase (C13 family)	0.0042	0.0987	0.0774
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0183	0.5884	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0305	0.0973
Echinococcus multilocularis	musashi	0.0026	0.0427	0.02
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0042	0.0987	0.1338
Schistosoma mansoni	hemoglobinase (C13 family)	0.0183	0.5884	0.5787
Plasmodium vivax	importin-beta 2, putative	0.0028	0.049	0.3431
Echinococcus granulosus	GPI anchor transamidase	0.0042	0.0987	0.0774
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0042	0.0987	0.1338
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0183	0.5884	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1067	0.0856
Onchocerca volvulus	Legumain homolog	0.0183	0.5884	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0183	0.5884	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0183	0.5884	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0231	0.0392
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0427	0.0427
Echinococcus multilocularis	GPI anchor transamidase	0.0042	0.0987	0.0774
Echinococcus granulosus	importin subunit beta 1	0.0028	0.049	0.0266
Echinococcus granulosus	intermediate filament protein	0.0026	0.0427	0.02
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1067	0.0856
Toxoplasma gondii	peptidase c13 family protein	0.0042	0.0987	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0305	0.0973
Schistosoma mansoni	lamin	0.0026	0.0427	0.02
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1067	0.0856
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1067	0.0856
Giardia lamblia	GPI-anchor transamidase, putative	0.0042	0.0987	1
Plasmodium falciparum	importin beta, putative	0.0028	0.049	0.3431

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.5 nM	Inhibition of Ixodes ricinus asparaginyl endopeptidases	ChEMBL.	19848405

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: CHEMBL574673

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1076489