TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 700.736 | Formula: C33H44N6O11
H donors: 10 H acceptors: 11 LogP: -1.11 Rotable bonds: 23
Rule of 5 violations (Lipinski): 4
SMILES: CC(C[C@@H](C(=O)N[C@H]([C@H](C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)O)N)C
InChi: 1S/C33H44N6O11/c1-16(2)10-24(38-29(43)25(17(3)4)39-27(41)22(34)15-35-33(49)50)28(42)37-23(11-18-8-6-5-7-9-18)26(40)30(44)36-21-13-19(31(45)46)12-20(14-21)32(47)48/h5-9,12-14,16-17,22-26,35,40H,10-11,15,34H2,1-4H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,45,46)(H,47,48)(H,49,50)/t22-,23-,24-,25-,26+/m0/s1
InChiKey: BOEQYSIWEFHEJW-WBAQKLHDSA-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
Homo sapiens	beta-site APP-cleaving enzyme 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830
Schistosoma japonicum	ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative	Get druggable targets OG5_135830	All targets in OG5_135830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin VII	beta-site APP-cleaving enzyme 1	401 aa	352 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3062
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0163	0.029	0.6046
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.021	0.0449	0.1352
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0118	0.0138	0.0626
Trypanosoma cruzi	target of rapamycin kinase 3	0.021	0.0449	0.1352
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0132	0.0184	0.1478
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.021	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.021	0.0449	0.1352
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.021	0.0449	0.0405
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0118	0.0138	0.0414
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3062
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.0138	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3062
Schistosoma mansoni	alpha-glucosidase	0.014	0.0213	0.1138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.021	0.0449	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.021	0.0449	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0118	0.0138	0.0092
Schistosoma mansoni	memapsin-2 (A01 family)	0.0521	0.1509	1
Schistosoma mansoni	alpha-glucosidase	0.014	0.0213	0.1138
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.021	0.0449	0.0405
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.021	0.0449	1
Trichomonas vaginalis	conserved hypothetical protein	0.0132	0.0184	0.4087
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.3013	1	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.029	0.0245
Echinococcus granulosus	serine protein kinase ATM	0.0118	0.0138	0.0092
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Leishmania major	hypothetical protein, conserved	0.1094	0.3462	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3062
Echinococcus granulosus	lysosomal alpha glucosidase	0.0163	0.029	0.0245
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.021	0.0449	1
Giardia lamblia	GTOR	0.021	0.0449	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0118	0.0138	0.0414
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3062
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.021	0.0449	0.0405
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0132	0.0184	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1054	0.3325	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.021	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.021	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0132	0.0184	0.4087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Onchocerca volvulus		0.0094	0.0056	0.5
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.021	0.0449	0.2757
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.029	0.0245
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.021	0.0449	0.2757
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0118	0.0138	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3062
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0046	0.1025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.021	0.0449	0.1352
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.0138	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0118	0.0138	0.0626
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0163	0.029	0.6451
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Echinococcus multilocularis	serine protein kinase ATM	0.0118	0.0138	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.021	0.0449	1
Trichomonas vaginalis	conserved hypothetical protein	0.0092	0.0046	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0184	0.4087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.021	0.0449	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.021	0.0449	0.0405
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.021	0.0449	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.4 nM	Inhibitory concentration of compound against Beta-secretase 1 was evaluated	ChEMBL.	15006396
IC50 (binding)	= 3.4 nM	Inhibitory concentration of compound against Beta-secretase 1 was evaluated	ChEMBL.	15006396

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 53692