TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 739.021 | Formula: C37H66N6O7S
H donors: 6 H acceptors: 7 LogP: 5.7 Rotable bonds: 27
Rule of 5 violations (Lipinski): 3
SMILES: CC(CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C(C)C)Cc1scc(n1)C)CNC(=O)OC(C)(C)C)CC(C)C)O)C)C
InChi: 1S/C37H66N6O7S/c1-20(2)14-27(29(44)15-24(9)32(45)43-31(23(7)8)35(48)38-17-21(3)4)41-34(47)28(18-39-36(49)50-37(11,12)13)42-33(46)26(22(5)6)16-30-40-25(10)19-51-30/h19-24,26-29,31,44H,14-18H2,1-13H3,(H,38,48)(H,39,49)(H,41,47)(H,42,46)(H,43,45)/t24-,26-,27+,28+,29+,31+/m1/s1
InChiKey: COBOJBMHVOSHTJ-UUQCCNARSA-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
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0197	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0791	0.0713
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0068	0.0197	0.0105
Brugia malayi	Nuclear hormone receptor-like 1	0.0068	0.0197	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0068	0.0197	0.0114
Schistosoma mansoni	thyroid hormone receptor	0.0068	0.0197	0.03
Echinococcus multilocularis	FTZ F1 alpha	0.0068	0.0197	0.0105
Onchocerca volvulus	Bile acid receptor homolog	0.0068	0.0197	0.0043
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0168	0.1003	0.0927
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0068	0.0197	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0068	0.0197	0.0114
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.1286	1	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0069	0.0206	0.0123
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0309	0.2136	0.207
Trichomonas vaginalis	glucosylceramidase, putative	0.1286	1	1
Trichomonas vaginalis	glycoside hydrolase, putative	0.0264	0.1779	0.1709
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0068	0.0197	0.0105
Leishmania major	alpha glucosidase II subunit, putative	0.0069	0.0206	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0069	0.0206	0.0123
Brugia malayi	phosphorylase B kinase alpha regulatory chain	0.0064	0.017	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0064	0.017	0.0087
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0383	0.2732	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0069	0.0206	0.0123
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0068	0.0197	0.0114
Schistosoma mansoni	nuclear hormone receptor	0.0068	0.0197	0.03
Trichomonas vaginalis	glucosylceramidase, putative	0.1286	1	1
Brugia malayi	Ceramide glucosyltransferase	0.0253	0.1686	0.1616
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0068	0.0197	0.0105
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0068	0.0197	0.03
Trichomonas vaginalis	glucosylceramidase, putative	0.0844	0.6442	0.6412
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0466	0.0386
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0093	0.0404	0.0852
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0309	0.2136	0.7675
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0068	0.0197	0.0105
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0068	0.0197	0.0043
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0309	0.2136	0.7675
Schistosoma mansoni	glycogen phosphorylase	0.0327	0.2287	0.586
Echinococcus multilocularis	glycogen phosphorylase	0.0327	0.2287	0.8264
Schistosoma mansoni	ceramide glucosyltransferase	0.0253	0.1686	0.4261
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0069	0.0206	0.5
Entamoeba histolytica	glycogen phosphorylase, putative	0.0327	0.2287	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.017	0.0087
Loa Loa (eye worm)	alpha-L-fucosidase	0.0383	0.2732	0.2671
Loa Loa (eye worm)	glutamate receptor	0.0082	0.0314	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0197	0.0114
Echinococcus multilocularis	ceramide glucosyltransferase	0.0253	0.1686	0.5919
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0197	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0197	0.0114
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0253	0.1686	0.2418
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0068	0.0197	0.03
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0043	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0068	0.0197	0.0105
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0327	0.2287	0.3376
Brugia malayi	phosphorylase B kinase beta regulatory chain	0.0064	0.017	0.0087
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0068	0.0197	0.0105
Trichomonas vaginalis	glucosylceramidase, putative	0.0844	0.6442	0.6412
Loa Loa (eye worm)	steroid hormone receptor	0.0068	0.0197	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0068	0.0197	0.0114
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0069	0.0206	0.0123
Trichomonas vaginalis	glucosylceramidase, putative	0.0889	0.6807	0.678
Mycobacterium ulcerans	alpha-L-fucosidase	0.0383	0.2732	1
Schistosoma mansoni	hypothetical protein	0.0157	0.0915	0.2211
Schistosoma mansoni	thyroid hormone receptor	0.0068	0.0197	0.03
Onchocerca volvulus		0.0068	0.0197	0.0043
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.017	0.0087
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.017	0.0087
Trichomonas vaginalis	glucosylceramidase, putative	0.0844	0.6442	0.6412
Entamoeba histolytica	glycogen phosphorylase, putative	0.0142	0.0791	0.2812
Brugia malayi	nuclear hormone receptor	0.0068	0.0197	0.0114
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0168	0.1003	0.0927
Echinococcus granulosus	lysosomal alpha glucosidase	0.0309	0.2136	0.7675
Trypanosoma brucei	glucosidase, putative	0.0069	0.0206	0.5
Brugia malayi	steroid hormone receptor	0.0068	0.0197	0.0114
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0068	0.0197	0.03
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0068	0.0197	0.0105
Trichomonas vaginalis	glucosylceramidase, putative	0.0889	0.6807	0.678
Brugia malayi	hypothetical protein	0.0064	0.017	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0197	0.0114
Echinococcus granulosus	FTZ F1 alpha	0.0068	0.0197	0.0105
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0069	0.0206	0.0123
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0068	0.0197	0.03
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0069	0.0206	0.0142
Schistosoma mansoni	beta-galactosidase	0.0142	0.0791	0.1881
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0068	0.0197	0.0105
Trichomonas vaginalis	alpha-glucosidase, putative	0.0069	0.0206	0.0123
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0068	0.0197	0.0114
Schistosoma mansoni	alpha-glucosidase	0.028	0.1904	0.484
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0791	0.0713
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0068	0.0197	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0197	0.0114
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0068	0.0197	0.03
Trichomonas vaginalis	glucosylceramidase, putative	0.0844	0.6442	0.6412
Brugia malayi	Alpha-L-fucosidase family protein	0.0383	0.2732	0.2671
Onchocerca volvulus	Glucosylceramidase homolog	0.0844	0.6442	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0327	0.2287	0.8264
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0068	0.0197	0.0114
Schistosoma mansoni	ceramide glucosyltransferase	0.0253	0.1686	0.4261
Brugia malayi	hypothetical protein	0.0064	0.017	0.0087
Entamoeba histolytica	glycogen phosphorylase, putative	0.0142	0.0791	0.2812
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0069	0.0206	0.0123
Echinococcus granulosus	ecdysone induced protein 78C	0.0068	0.0197	0.0105
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0069	0.0206	0.0142
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0068	0.0197	0.0114
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0142	0.0791	0.2426
Echinococcus granulosus	Glycosyl transferase family 35	0.0327	0.2287	0.8264
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0068	0.0197	0.0105
Schistosoma mansoni	alpha-l-fucosidase	0.0383	0.2732	0.7042
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0101	0.0466	0.1158
Loa Loa (eye worm)	glycogen phosphorylase	0.0327	0.2287	0.2222
Trichomonas vaginalis	glucosylceramidase, putative	0.1286	1	1
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0253	0.1686	0.1616
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0068	0.0197	0.0105
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0068	0.0197	0.0105
Schistosoma mansoni	retinoic acid receptor RXR	0.0068	0.0197	0.03
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0068	0.0197	0.03
Onchocerca volvulus	Protein ultraspiracle homolog	0.0068	0.0197	0.0043
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0068	0.0197	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0197	0.0114
Trichomonas vaginalis	beta-glucosidase, putative	0.0133	0.0722	0.0644
Echinococcus granulosus	neutral alpha glucosidase AB	0.0069	0.0206	0.0142
Schistosoma mansoni	RAR-like nuclear receptor	0.0068	0.0197	0.03
Trichomonas vaginalis	glucosylceramidase, putative	0.1286	1	1
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0142	0.0791	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0068	0.0197	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0064	0.017	0.0087
Entamoeba histolytica	glycogenphosphorylase, putative	0.0142	0.0791	0.2812
Schistosoma mansoni	phosphorylase B kinase beta kpbb	0.0064	0.017	0.0228
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0309	0.2136	0.207
Brugia malayi	nuclear receptor NHR-88	0.0068	0.0197	0.0114
Trichomonas vaginalis	glucosylceramidase, putative	0.0844	0.6442	0.6412
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0068	0.0197	0.03
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0068	0.0197	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0197	0.0114
Trichomonas vaginalis	alpha-glucosidase, putative	0.0069	0.0206	0.0123
Trichomonas vaginalis	glycoside hydrolases, putative	0.0133	0.0722	0.0644
Schistosoma mansoni	glycogen phosphorylase	0.0327	0.2287	0.586
Onchocerca volvulus		0.028	0.1904	0.2765
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0068	0.0197	0.0105
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0069	0.0206	0.0142
Brugia malayi	carbohydrate phosphorylase	0.0327	0.2287	0.2222
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0101	0.0466	0.1158
Echinococcus multilocularis	glycogen phosphorylase	0.0327	0.2287	0.8264
Loa Loa (eye worm)	myosin heavy chain	0.0064	0.017	0.0087
Entamoeba histolytica	beta-galactosidase, putative	0.0112	0.0552	0.1661
Echinococcus multilocularis	beta galactosidase	0.0142	0.0791	0.2425
Trichomonas vaginalis	conserved hypothetical protein	0.0165	0.0984	0.0907
Trichomonas vaginalis	glucosylceramidase, putative	0.0844	0.6442	0.6412
Trypanosoma cruzi	hypothetical protein, conserved	0.0069	0.0206	0.5
Schistosoma mansoni	glycogen phosphorylase	0.0142	0.0791	0.1882
Echinococcus granulosus	glycogen phosphorylase	0.0327	0.2287	0.8264
Trypanosoma cruzi	hypothetical protein, conserved	0.0069	0.0206	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0068	0.0197	0.0114
Brugia malayi	Steroid receptor seven-up type 2	0.0068	0.0197	0.0114
Giardia lamblia	Glycogen phosphorylase	0.0327	0.2287	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0069	0.0206	0.0123
Chlamydia trachomatis	glycogen phosphorylase	0.0327	0.2287	0.5
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0074	0.0251	0.0169
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0068	0.0197	0.0114
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0327	0.2287	0.2222
Schistosoma mansoni	phosphorylase B kinase alpha kpb1	0.0064	0.017	0.0228
Trichomonas vaginalis	glucosylceramidase, putative	0.1286	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0068	0.0197	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0068	0.0197	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0068	0.0197	0.0114
Entamoeba histolytica	glycogen phosphorylase, putative	0.0327	0.2287	1
Schistosoma mansoni	coup transcription factor	0.0068	0.0197	0.03
Schistosoma mansoni	alpha glucosidase	0.0069	0.0206	0.0325
Loa Loa (eye worm)	glycosyl hydrolase family 2	0.0058	0.012	0.0036
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0068	0.0197	0.0105
Schistosoma mansoni	alpha-glucosidase	0.028	0.1904	0.484
Schistosoma mansoni	metabotropic glutamate receptor	0.0069	0.0206	0.0325
Schistosoma mansoni	memapsin-2 (A01 family)	0.0521	0.3844	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0844	0.6442	0.6412
Trichomonas vaginalis	glucosylceramidase, putative	0.1286	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0068	0.0197	0.0105
Brugia malayi	ecdysteroid receptor	0.0068	0.0197	0.0114
Echinococcus granulosus	ceramide glucosyltransferase	0.0253	0.1686	0.5919
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0327	0.2287	0.2222
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0068	0.0197	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0064	0.017	0.0087
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0068	0.0197	0.0114
Trichomonas vaginalis	beta-galactosidase, putative	0.0165	0.0984	0.0907
Plasmodium vivax	hypothetical protein, conserved	0.0043	0	0.5
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0383	0.2732	1
Brugia malayi	Glycosyl hydrolases family 2, sugar binding domain containing protein	0.0058	0.012	0.0036
Echinococcus granulosus	glycogen phosphorylase	0.0327	0.2287	0.8264
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0069	0.0206	0.0123
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.017	0.0087
Echinococcus granulosus	beta galactosidase	0.0142	0.0791	0.2425
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0082	0.0314	0.0232
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0068	0.0197	0.0114
Trichomonas vaginalis	alpha-glucosidase, putative	0.0069	0.0206	0.0123
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0068	0.0197	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0068	0.0197	0.0114

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 28.9 nM	Inhibition of recombinant BACE1 (unknown origin)	ChEMBL.	25537272

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: CHEMBL3361314

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 953296