TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 767.835 | Formula: C36H52F3N7O8
H donors: 8 H acceptors: 7 LogP: 2.84 Rotable bonds: 27
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)C(F)(F)F.NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)NCCc1ccccc1)O)CC(C)C)C)NC(=O)COCc1ccccc1
InChi: 1S/C34H51N7O6.C2HF3O2/c1-23(2)19-28(29(42)20-30(43)37-18-16-25-11-6-4-7-12-25)41-32(45)24(3)39-33(46)27(15-10-17-38-34(35)36)40-31(44)22-47-21-26-13-8-5-9-14-26;3-2(4,5)1(6)7/h4-9,11-14,23-24,27-29,42H,10,15-22H2,1-3H3,(H,37,43)(H,39,46)(H,40,44)(H,41,45)(H4,35,36,38);(H,6,7)/t24-,27-,28-,29-;/m0./s1
InChiKey: OUEPZYUOSCFDQP-KNQMZNJRSA-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
Plasmodium falciparum	plasmepsin V	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Cryptosporidium parvum	membrane associated aspartyl protease with a transmembrane domain at the C-terminus	Get druggable targets OG5_132039	All targets in OG5_132039
Cryptosporidium hominis	AT hook motif protein	Get druggable targets OG5_132039	All targets in OG5_132039
Plasmodium falciparum	plasmepsin V	Get druggable targets OG5_132039	All targets in OG5_132039
Cryptosporidium parvum	AT hook motif protein, putative	Get druggable targets OG5_132039	All targets in OG5_132039
Neospora caninum	hypothetical protein	Get druggable targets OG5_132039	All targets in OG5_132039
Plasmodium berghei	plasmepsin V, putative	Get druggable targets OG5_132039	All targets in OG5_132039
Plasmodium yoelii	aspartyl protease-like	Get druggable targets OG5_132039	All targets in OG5_132039
Plasmodium knowlesi	plasmepsin V, putative	Get druggable targets OG5_132039	All targets in OG5_132039
Theileria parva	aspartyl protease, putative	Get druggable targets OG5_132039	All targets in OG5_132039
Babesia bovis	aspartyl protease family protein	Get druggable targets OG5_132039	All targets in OG5_132039
Plasmodium vivax	plasmepsin V, putative	Get druggable targets OG5_132039	All targets in OG5_132039
Toxoplasma gondii	aspartyl protease ASP5	Get druggable targets OG5_132039	All targets in OG5_132039
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_132039	All targets in OG5_132039

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
Schistosoma mansoni	nuclear hormone receptor	0.0036	0.0302	1
Echinococcus multilocularis	FTZ F1 alpha	0.0036	0.0302	1
Brugia malayi	nuclear receptor NHR-88	0.0036	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0302	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0036	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0036	0.0302	0.0302
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0036	0.0302	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0036	0.0302	0.0302
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0036	0.0302	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0036	0.0302	0.0302
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0036	0.0302	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0036	0.0302	0.0302
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0036	0.0302	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0036	0.0302	1
Schistosoma mansoni	thyroid hormone receptor	0.0036	0.0302	1
Onchocerca volvulus	Bile acid receptor homolog	0.0339	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0036	0.0302	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0036	0.0302	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0036	0.0302	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0036	0.0302	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0036	0.0302	0.0302
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0036	0.0302	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0036	0.0302	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0036	0.0302	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0036	0.0302	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0302	0.0302
Brugia malayi	Steroid receptor seven-up type 2	0.0036	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0302	0.0302
Schistosoma mansoni	retinoic acid receptor RXR	0.0036	0.0302	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0302	0.0302
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0036	0.0302	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0036	0.0302	1
Schistosoma mansoni	coup transcription factor	0.0036	0.0302	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0036	0.0302	0.0302
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0036	0.0302	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0036	0.0302	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0036	0.0302	0.0302
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0036	0.0302	1
Toxoplasma gondii	aspartyl protease ASP5	0.0143	0.3734	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0302	0.0302
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0036	0.0302	1
Plasmodium vivax	plasmepsin V, putative	0.0157	0.4181	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0036	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0036	0.0302	0.0302
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0036	0.0302	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0339	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0036	0.0302	0.0302
Echinococcus granulosus	FTZ F1 alpha	0.0036	0.0302	1
Schistosoma mansoni	thyroid hormone receptor	0.0036	0.0302	1
Plasmodium falciparum	plasmepsin V	0.0157	0.4181	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0036	0.0302	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0036	0.0302	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0036	0.0302	0.0302
Loa Loa (eye worm)	steroid hormone receptor	0.0036	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0036	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0036	0.0302	0.0302
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0036	0.0302	0.0302
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0036	0.0302	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0036	0.0302	0.0302
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0036	0.0302	1
Brugia malayi	nuclear hormone receptor	0.0036	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0036	0.0302	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0036	0.0302	0.0302
Brugia malayi	photoreceptor-specific nuclear receptor	0.0036	0.0302	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0036	0.0302	0.0302
Brugia malayi	steroid hormone receptor	0.0036	0.0302	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0036	0.0302	0.0302
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0036	0.0302	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0302	0.0302

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0.16 OD/mm2	Inhibition of plasmepsin V in Plasmodium falciparum trophozoite expressing PfEMP3-GFP infected erythrocyte assessed as PEXEL processing at 20 uM by immunoblotting analysis	ChEMBL.	25167370
EC50 (functional)	= 23 uM	Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human O positive erythrocyte after 72 hrs	ChEMBL.	25167370
EC50 (ADMET)	> 50 uM	Cytotoxicity against human HepG2 cells assessed as cell death after 48 hrs by Cell Titer-Glo assay	ChEMBL.	25167370
IC50 (binding)	= 0.55 uM	Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate	ChEMBL.	25167370
IC50 (binding)	> 100 uM	Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate	ChEMBL.	25167370
IC50 (binding)	> 100 uM	Inhibition of human BACE1 assessed as cleavage of TRF substrate	ChEMBL.	25167370

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: CHEMBL3344269

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 936973