TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 592.727 | Formula: C36H40N4O4
H donors: 2 H acceptors: 4 LogP: 4.45 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1cc2c3ccccc3c(cc2c2c1cccc2)NC(=O)CCC(=O)N1CCCCC1)CCC(=O)N1CCCCC1
InChi: 1S/C36H40N4O4/c41-33(15-17-35(43)39-19-7-1-8-20-39)37-31-23-29-26-12-4-6-14-28(26)32(24-30(29)25-11-3-5-13-27(25)31)38-34(42)16-18-36(44)40-21-9-2-10-22-40/h3-6,11-14,23-24H,1-2,7-10,15-22H2,(H,37,41)(H,38,42)
InChiKey: AUESHWJMGDJMCF-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.1279	1
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0054	0.0423	0.2964
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0054	0.0423	0.102
Entamoeba histolytica	fatty acid elongase, putative	0.0082	0.0887	0.6931
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0054	0.0423	0.102
Brugia malayi	Serotonin receptor	0.0054	0.0423	0.2964
Loa Loa (eye worm)	G-protein coupled receptor	0.0054	0.0423	0.102
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0054	0.0423	1
Onchocerca volvulus		0.0054	0.0423	1
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Schistosoma mansoni	biogenic amine receptor	0.0054	0.0423	0.102
Schistosoma mansoni	neuropeptide receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0633	1	0.5
Schistosoma mansoni	myosin xvIII	0.0054	0.0423	0.102
Brugia malayi	RE15519p	0.0054	0.0423	0.2964
Brugia malayi	G protein-coupled receptor F59B2.13	0.0054	0.0423	0.2964
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0054	0.0423	0.102
Echinococcus multilocularis	tumor protein p63	0.033	0.4989	1
Schistosoma mansoni	neuropeptide receptor	0.0054	0.0423	0.102
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0054	0.0423	0.102
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	melatonin receptor type 1A	0.0054	0.0423	0.102
Schistosoma mansoni	growth hormone secretagogue receptor	0.0054	0.0423	0.102
Leishmania major	ATP-dependent phosphofructokinase	0.0106	0.1279	1
Entamoeba histolytica	fatty acid elongase, putative	0.0082	0.0887	0.6931
Schistosoma mansoni	opsin-like receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	putative neuropeptide receptor	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	Melatonin receptor type 1A	0.0054	0.0423	0.2964
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0054	0.0423	0.2964
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0054	0.0423	0.102
Schistosoma mansoni	6-phosphofructokinase	0.0106	0.1279	1
Brugia malayi	Dopamine receptor protein 2	0.0054	0.0423	0.2964
Brugia malayi	putative neuropeptide receptor NPR1	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	follicle stimulating hormone receptor	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0054	0.0423	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Loa Loa (eye worm)	6-phosphofructokinase	0.0106	0.1279	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0106	0.1279	1
Schistosoma mansoni	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Onchocerca volvulus		0.0054	0.0423	1
Brugia malayi	Serotonin receptor	0.0054	0.0423	0.2964
Onchocerca volvulus		0.0054	0.0423	1
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	amine GPCR	0.0054	0.0423	0.102
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0633	1	1
Brugia malayi	G-protein coupled receptor	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	hypothetical protein	0.0054	0.0423	0.102
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.1279	1
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0054	0.0423	0.102
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.1279	1
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0633	1	1
Schistosoma mansoni	amine GPCR	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Echinococcus granulosus	6 phosphofructokinase	0.0106	0.1279	0.1875
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Brugia malayi	phosphofructokinase	0.0106	0.1279	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	TYRA-2 protein	0.0054	0.0423	0.102
Schistosoma mansoni	adenoreceptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	amine GPCR	0.0054	0.0423	0.102
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Brugia malayi	neuropeptide F receptor	0.0054	0.0423	0.2964
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0054	0.0423	0.102
Entamoeba histolytica	fatty acid elongase, putative	0.0082	0.0887	0.6931
Echinococcus multilocularis	6 phosphofructokinase	0.0106	0.1279	0.1875
Brugia malayi	Dopamine receptor protein 1	0.0054	0.0423	0.2964
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Entamoeba histolytica	fatty acid elongase, putative	0.0082	0.0887	0.6931
Schistosoma mansoni	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	neuropeptide F-like receptor	0.0054	0.0423	0.102
Schistosoma mansoni	neuropeptide f receptor 76f	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Brugia malayi	6-phosphofructokinase	0.0106	0.1279	1
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0106	0.1279	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Brugia malayi	neuropeptide F receptor	0.0054	0.0423	0.2964
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0054	0.0423	0.2964
Brugia malayi	6-phosphofructokinase	0.0106	0.1279	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Schistosoma mansoni	neuropeptide receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Schistosoma mansoni	biogenic amine receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	neuropeptide F receptor	0.0054	0.0423	0.102
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Schistosoma mansoni	neuropeptide receptor	0.0054	0.0423	0.102
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	opsin-like receptor	0.0054	0.0423	0.102
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Onchocerca volvulus		0.0054	0.0423	1
Entamoeba histolytica	fatty acid elongase, putative	0.0082	0.0887	0.6931
Schistosoma mansoni	biogenic amine receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	6-phosphofructokinase	0.0106	0.1279	1
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	hypothetical protein	0.005	0.0357	0.2419
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0054	0.0423	0.102
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0633	1	1
Toxoplasma gondii	LsmAD domain-containing protein	0.005	0.0357	1
Schistosoma mansoni	histamine h1 receptor	0.0054	0.0423	0.102
Brugia malayi	AKH receptor	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.1279	1
Brugia malayi	G protein-coupled receptor	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0054	0.0423	0.2964
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0054	0.0423	0.102
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0054	0.0423	0.102
Echinococcus granulosus	tumor protein p63	0.033	0.4989	1
Loa Loa (eye worm)	phosphofructokinase	0.0106	0.1279	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0357	0.0357
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Schistosoma mansoni	neuropeptide F-like receptor	0.0054	0.0423	0.102
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0054	0.0423	0.2964
Onchocerca volvulus		0.0054	0.0423	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.1279	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	GnHR receptor homolog	0.0054	0.0423	0.2964
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0633	1	1
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0054	0.0423	0.102
Schistosoma mansoni	opsin-like receptor	0.0054	0.0423	0.102
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	Dopamine receptor	0.0054	0.0423	0.2964
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0633	1	1
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Loa Loa (eye worm)	neuropeptide F receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Brugia malayi	G-protein coupled receptor	0.0054	0.0423	0.2964
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0054	0.0423	0.102
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0106	0.1279	1
Brugia malayi	larval opioid receptor	0.0054	0.0423	0.2964
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.1279	1
Brugia malayi	ORL1-like opioid receptor	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0054	0.0423	0.102
Loa Loa (eye worm)	G-protein coupled receptor	0.0054	0.0423	0.102
Schistosoma mansoni	amine GPCR	0.0054	0.0423	0.102
Brugia malayi	hypothetical protein	0.0054	0.0423	0.2964
Schistosoma mansoni	amine GPCR	0.0054	0.0423	0.102
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.0357	0.0357
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0054	0.0423	0.102
Brugia malayi	sulfakinin receptor protein	0.0054	0.0423	0.2964
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0423	0.102
Onchocerca volvulus		0.0054	0.0423	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0357	0.0357
Schistosoma mansoni	6-phosphofructokinase	0.0106	0.1279	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0357	0.0325
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.1279	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0106	0.1279	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 21 uM	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	ChEMBL.	20702007
IC50 (functional)	= 22 uM	Cytotoxicity against human SKOV3 cells after 72 hrs by MTT assay	ChEMBL.	20702007
IC50 (functional)	= 24.4 uM	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	ChEMBL.	20702007
IC50 (functional)	= 25 uM	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	ChEMBL.	20702007
IC50 (functional)	= 37.8 uM	Cytotoxicity against mouse P388 cells after 72 hrs by MTT assay	ChEMBL.	20702007
IC50 (functional)	= 41.1 uM	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	ChEMBL.	20702007

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: CHEMBL1253471

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1024163