TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 582.815 | Formula: C38H50N2O3
H donors: 0 H acceptors: 2 LogP: 8.99 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCc1ccc(cc1)C(=O)N(C1CCN(CC1)CCC(C)C)Cc1ccc(cc1)c1ccc(cc1)CC(=O)OC
InChi: 1S/C38H50N2O3/c1-5-6-7-8-30-9-19-35(20-10-30)38(42)40(36-22-25-39(26-23-36)24-21-29(2)3)28-32-13-17-34(18-14-32)33-15-11-31(12-16-33)27-37(41)43-4/h9-20,29,36H,5-8,21-28H2,1-4H3
InChiKey: ALYUYVFLAGJFDX-UHFFFAOYSA-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 II	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium yoelii	plasmepsin	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Pepsinogen A1, related	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin I	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	pepsinogen, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Get druggable targets OG5_126885	All targets in OG5_126885
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin II	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	aspartyl proteinase, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Babesia bovis	eukaryotic aspartyl protease family protein	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium hominis	aspartyl protease precursor	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	aspartic protease BmAsp-2	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl protease ASP1	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	aspartyl protease, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	Cathepsin D precursor, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885

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
Plasmodium vivax	plasmepsin IV, putative	0.0088	0.0401	0.5
Onchocerca volvulus		0.0032	0.0062	0.5
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0662	0.3849	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0088	0.0401	1
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Brugia malayi	AKH receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Plasmodium falciparum	plasmepsin IV	0.0088	0.0401	0.5
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	Cytochrome P450 family protein	0.0055	0.0199	0.0199
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0088	0.0401	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	Serotonin receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0088	0.0401	0.5
Brugia malayi	G protein-coupled receptor	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	cytochrome P450 family protein	0.0055	0.0199	0.0199
Brugia malayi	G-protein coupled receptor	0.0032	0.0062	0.0062
Brugia malayi	G protein-coupled receptor F59B2.13	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	G-protein coupled receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	Dopamine receptor	0.0032	0.0062	0.0062
Brugia malayi	Melatonin receptor type 1A	0.0032	0.0062	0.0062
Plasmodium falciparum	plasmepsin II	0.0088	0.0401	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Onchocerca volvulus		0.0032	0.0062	0.5
Brugia malayi	Serotonin receptor	0.0032	0.0062	0.0062
Plasmodium vivax	aspartyl proteinase, putative	0.0088	0.0401	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Onchocerca volvulus		0.0032	0.0062	0.5
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0032	0.0062	0.0062
Schistosoma mansoni	cathepsin D (A01 family)	0.0088	0.0401	1
Brugia malayi	follicle stimulating hormone receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	Dopamine receptor protein 1	0.0032	0.0062	0.0062
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0662	0.3849	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Schistosoma mansoni	cathepsin D (A01 family)	0.0088	0.0401	1
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0032	0.0062	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0032	0.0062	0.0062
Plasmodium falciparum	plasmepsin VI	0.0088	0.0401	0.5
Brugia malayi	larval opioid receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0032	0.0062	0.0062
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0032	0.0062	0.0062
Brugia malayi	putative neuropeptide receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	G-protein coupled receptor	0.0032	0.0062	0.0062
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0032	0.0062	0.0062
Loa Loa (eye worm)	melatonin receptor type 1A	0.0032	0.0062	0.0062
Brugia malayi	putative neuropeptide receptor NPR1	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0401	0.0401
Leishmania major	malonyl-coa decarboxylase-like protein	0.0662	0.3849	1
Onchocerca volvulus		0.0032	0.0062	0.5
Brugia malayi	RE15519p	0.0032	0.0062	0.0062
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0088	0.0401	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0662	0.3849	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	G-protein coupled receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.1685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	Dopamine receptor protein 2	0.0032	0.0062	0.0062
Brugia malayi	GnHR receptor homolog	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	neuropeptide F receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	TYRA-2 protein	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	sulfakinin receptor protein	0.0032	0.0062	0.0062
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.1685	1	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0032	0.0062	0.0062
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0088	0.0401	0.5
Onchocerca volvulus		0.0032	0.0062	0.5
Toxoplasma gondii	aspartyl protease ASP1	0.0088	0.0401	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	neuropeptide F receptor	0.0032	0.0062	0.0062
Plasmodium falciparum	plasmepsin I	0.0088	0.0401	0.5
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0088	0.0401	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Onchocerca volvulus		0.0032	0.0062	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0032	0.0062	0.5
Brugia malayi	ORL1-like opioid receptor	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0032	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0032	0.0062	0.0062
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0032	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0062

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.8 M	Antimalarial activity against plasmodium falciparum infected human RBC	ChEMBL.	17000102
IC50 (functional)	= 1.8 nM	Antimalarial activity against plasmodium falciparum infected human RBC	ChEMBL.	17000102
IC50 (binding)	= 6 nM	Inhibition of PM2 by FRET assay	ChEMBL.	17000102
IC50 (binding)	= 6 nM	Inhibition of PM2 by FRET assay	ChEMBL.	17000102
Ratio IC50 (functional)	> 10	Ratio of IC50 for antimalarial activity to IC50 for PM2 inhibition	ChEMBL.	17000102

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	17000102

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: CHEMBL375124

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 415198