TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 753.968 | Formula: C41H63N5O8
H donors: 5 H acceptors: 6 LogP: 6.58 Rotable bonds: 27
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@H]([C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)O)CC(C)C
InChi: 1S/C41H63N5O8/c1-26(2)21-32(37(49)45-35(28(5)6)38(50)53-10)43-39(51)46(24-30-19-15-12-16-20-30)25-34(47)31(23-29-17-13-11-14-18-29)42-36(48)33(22-27(3)4)44-40(52)54-41(7,8)9/h11-20,26-28,31-35,47H,21-25H2,1-10H3,(H,42,48)(H,43,51)(H,44,52)(H,45,49)/t31-,32-,33-,34-,35-/m1/s1
InChiKey: WAQIMKACBOJZPE-ZQPTVKGJSA-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	APH1B gamma secretase subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Schistosoma japonicum	ko:K06172 anterior pharynx defective 1, putative	Get druggable targets OG5_130831	All targets in OG5_130831
Schistosoma mansoni	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Echinococcus granulosus	gamma secretase subunit aph 1	Get druggable targets OG5_130831	All targets in OG5_130831
Brugia malayi	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Echinococcus multilocularis	gamma secretase subunit aph 1	Get druggable targets OG5_130831	All targets in OG5_130831

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)	hypothetical protein	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0296	1	1
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0057	0.0913	0.0913
Brugia malayi	Serotonin receptor	0.0057	0.0913	0.0913
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0296	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0057	0.0913	0.0913
Loa Loa (eye worm)	G-protein coupled receptor	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Trypanosoma brucei	Aph-1 protein, putative	0.0115	0.3124	1
Onchocerca volvulus		0.0057	0.0913	0.5
Onchocerca volvulus		0.0057	0.0913	0.5
Brugia malayi	Serotonin receptor	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	putative neuropeptide receptor	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	AKH receptor	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	neuropeptide F receptor	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Onchocerca volvulus		0.0057	0.0913	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0057	0.0913	0.0913
Trypanosoma cruzi	Aph-1 protein, putative	0.0115	0.3124	1
Brugia malayi	GnHR receptor homolog	0.0057	0.0913	0.0913
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0057	0.0913	0.0913
Brugia malayi	G protein-coupled receptor F59B2.13	0.0057	0.0913	0.0913
Brugia malayi	sulfakinin receptor protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	ORL1-like opioid receptor	0.0057	0.0913	0.0913
Leishmania major	cytochrome p450-like protein	0.0033	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	neuropeptide F receptor	0.0057	0.0913	0.0913
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	neuropeptide F receptor	0.0057	0.0913	0.0913
Brugia malayi	G protein-coupled receptor	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	Dopamine receptor protein 1	0.0057	0.0913	0.0913
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Brugia malayi	neuropeptide F receptor	0.0057	0.0913	0.0913
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0033	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	cytochrome P450 family protein	0.0035	0.0074	0.0074
Echinococcus granulosus	gamma secretase subunit aph 1	0.0296	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0057	0.0913	0.5
Onchocerca volvulus		0.0057	0.0913	0.5
Onchocerca volvulus		0.0057	0.0913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	RE15519p	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	Dopamine receptor protein 2	0.0057	0.0913	0.0913
Brugia malayi	Melatonin receptor type 1A	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Brugia malayi	larval opioid receptor	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	melatonin receptor type 1A	0.0057	0.0913	0.0913
Brugia malayi	putative neuropeptide receptor NPR1	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Onchocerca volvulus		0.0057	0.0913	0.5
Brugia malayi	Cytochrome P450 family protein	0.0035	0.0074	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Trypanosoma cruzi	Aph-1 protein, putative	0.0115	0.3124	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0296	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	Dopamine receptor	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0057	0.0913	0.5
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	TYRA-2 protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	G-protein coupled receptor	0.0057	0.0913	0.0913
Brugia malayi	G-protein coupled receptor	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0057	0.0913	0.0913
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0057	0.0913	0.0913
Brugia malayi	G-protein coupled receptor	0.0057	0.0913	0.0913

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.9 uM	Inhibition of gamma secretase isolated from HeLa cells by ELISA	ChEMBL.	15588083
IC50 (binding)	= 0.9 uM	Inhibition of gamma secretase isolated from HeLa cells by ELISA	ChEMBL.	15588083
IC50 (binding)	= 2 uM	Inhibition of gamma secretase in CHO cells expressing human APP by ELISA	ChEMBL.	15588083
IC50 (binding)	= 2 uM	Inhibition of gamma secretase in CHO cells expressing human APP by ELISA	ChEMBL.	15588083

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 416873