TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.526 | Formula: C23H34N2O5
H donors: 2 H acceptors: 3 LogP: 3.89 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCC([C@@H](C(=O)N[C@@H](CC(C)C)C=O)NC(=O)/C=C/c1cc(OC)cc(c1)OC)C
InChi: 1S/C23H34N2O5/c1-7-16(4)22(23(28)24-18(14-26)10-15(2)3)25-21(27)9-8-17-11-19(29-5)13-20(12-17)30-6/h8-9,11-16,18,22H,7,10H2,1-6H3,(H,24,28)(H,25,27)/b9-8+/t16?,18-,22-/m0/s1
InChiKey: KIUGSQUSJCWUST-LTCPUVRYSA-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
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Echinococcus multilocularis	slit 2 protein	0.0067	0.0902	0.0902
Brugia malayi	Blistered cuticle protein 3	0.0363	1	1
Brugia malayi	EGF-like domain containing protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Schistosoma mansoni	hypothetical protein	0.0067	0.0902	0.0902
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0242	0.6277	1
Brugia malayi	Muscle positioning protein 4	0.0067	0.0902	0.0902
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0264	0.6945	0.6945
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Brugia malayi	Ets-domain containing protein	0.0081	0.1319	0.1319
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0081	0.1319	0.1319
Brugia malayi	Calcium binding EGF domain containing protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Echinococcus granulosus	peroxidasin	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0404	0.0404
Schistosoma mansoni	hypothetical protein	0.0067	0.0902	0.0902
Echinococcus multilocularis	protein jagged 1	0.0067	0.0902	0.0902
Schistosoma mansoni	hypothetical protein	0.0067	0.0902	0.0902
Onchocerca volvulus	Chorion peroxidase homolog	0.0363	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0067	0.0902	0.0902
Brugia malayi	Ets-domain containing protein	0.0081	0.1319	0.1319
Echinococcus granulosus	protein jagged 2	0.0067	0.0902	0.0902
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0	0.5
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0088	0.1525	0.1525
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Schistosoma mansoni	slit	0.0067	0.0902	0.0902
Loa Loa (eye worm)	animal heme peroxidase	0.0363	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0363	1	1
Onchocerca volvulus		0.0363	1	1
Onchocerca volvulus		0.0067	0.0902	0.0902
Loa Loa (eye worm)	animal heme peroxidase	0.0363	1	1
Schistosoma mansoni	septate junction protein	0.0067	0.0902	0.0902
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0088	0.1525	0.1525
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.0489	0.0489
Echinococcus multilocularis	notch	0.0067	0.0902	0.0902
Echinococcus granulosus	protein jagged 2	0.0067	0.0902	0.0902
Echinococcus granulosus	notch	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Brugia malayi	EGF-like domain containing protein	0.0067	0.0902	0.0902
Brugia malayi	Cadherin domain containing protein	0.0067	0.0902	0.0902
Leishmania major	hypothetical protein, conserved	0.0038	0	0.5
Schistosoma mansoni	peroxidasin	0.0363	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0363	1	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.0067	0.0902	0.0902
Echinococcus multilocularis	neurogenic locus protein delta	0.0067	0.0902	0.0902
Onchocerca volvulus		0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0363	1	1
Schistosoma mansoni	notch	0.0067	0.0902	0.0902
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0	0.5
Onchocerca volvulus		0.0067	0.0902	0.0902
Onchocerca volvulus	Neurogenic locus notch homolog	0.0067	0.0902	0.0902
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0	0.5
Echinococcus granulosus	slit 2 protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0404	0.0404
Brugia malayi	EGF-like domain containing protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Echinococcus multilocularis	survival motor neuron protein 1	0.0264	0.6945	0.6945
Onchocerca volvulus		0.0363	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0404	0.0404
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0067	0.0902	0.0902
Echinococcus granulosus	GA binding protein alpha chain	0.0081	0.1319	0.1319
Schistosoma mansoni	hypothetical protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Brugia malayi	notch-like transmembrane receptor	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Echinococcus multilocularis	protein jagged 1	0.0067	0.0902	0.0902
Schistosoma mansoni	laminin gamma-3 chain	0.0067	0.0902	0.0902
Brugia malayi	GCC2 and GCC3 family protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Echinococcus multilocularis	neurogenic locus notch protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	notch protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Schistosoma mansoni	hypothetical protein	0.0067	0.0902	0.0902
Echinococcus multilocularis	peroxidasin	0.0363	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0404	0.0404
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0	0.5
Onchocerca volvulus	Peroxidase homolog	0.0363	1	1
Schistosoma mansoni	hypothetical protein	0.0054	0.0489	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1525	0.1525
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0067	0.0902	0.0902
Brugia malayi	EGF-like domain containing protein	0.0067	0.0902	0.0902
Toxoplasma gondii	EGF family domain-containing protein	0.0067	0.0902	1
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0067	0.0902	0.0902
Schistosoma mansoni	notch	0.0067	0.0902	0.0902
Schistosoma mansoni	survival motor neuron protein	0.0054	0.0489	0.0489
Brugia malayi	EGF-like domain containing protein	0.0067	0.0902	0.0902
Echinococcus multilocularis	fibropellin Ia	0.0067	0.0902	0.0902
Echinococcus multilocularis	neurogenic locus notch protein	0.0067	0.0902	0.0902
Echinococcus granulosus	survival motor neuron protein 1	0.0264	0.6945	0.6945
Schistosoma mansoni	notch	0.0067	0.0902	0.0902
Brugia malayi	Animal haem peroxidase family protein	0.0363	1	1
Onchocerca volvulus	Dual oxidase homolog	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Trichomonas vaginalis	esterase, putative	0.0038	0	0.5
Schistosoma mansoni	ets-related	0.0245	0.6375	0.6375
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Brugia malayi	EGF-like domain containing protein	0.0067	0.0902	0.0902
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0	0.5
Echinococcus multilocularis	protein jagged 2	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Schistosoma mansoni	notch	0.0067	0.0902	0.0902
Brugia malayi	hypothetical protein	0.0264	0.6945	0.6945
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0	0.5
Echinococcus multilocularis	neural cadherin	0.0067	0.0902	0.0902
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0404	0.0404
Mycobacterium ulcerans	hypothetical protein	0.0038	0	0.5
Echinococcus granulosus	protein jagged 1	0.0067	0.0902	0.0902
Schistosoma mansoni	notch	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0404	0.0404
Loa Loa (eye worm)	fli-1 protein	0.0245	0.6375	0.6375
Echinococcus granulosus	protein jagged 1	0.0067	0.0902	0.0902
Brugia malayi	Fli-1 protein	0.0245	0.6375	0.6375
Brugia malayi	EGF-like domain containing protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Brugia malayi	Animal haem peroxidase family protein	0.0363	1	1
Onchocerca volvulus		0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Onchocerca volvulus	Slit protein homolog	0.0067	0.0902	0.0902
Brugia malayi	Animal haem peroxidase family protein	0.0363	1	1
Loa Loa (eye worm)	Notch2	0.0067	0.0902	0.0902
Onchocerca volvulus		0.0363	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0067	0.0902	0.0902
Echinococcus granulosus	neurogenic locus protein delta	0.0067	0.0902	0.0902
Schistosoma mansoni	hypothetical protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0958	0.0958
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Schistosoma mansoni	hypothetical protein	0.0067	0.0902	0.0902
Mycobacterium leprae	conserved hypothetical protein	0.0038	0	0.5
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0088	0.1525	0.1525
Schistosoma mansoni	cell polarity protein	0.0067	0.0902	0.0902
Onchocerca volvulus		0.0088	0.1525	0.1525
Brugia malayi	Animal haem peroxidase family protein	0.0363	1	1
Echinococcus granulosus	neurogenic locus notch protein	0.0067	0.0902	0.0902
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0	0.5
Onchocerca volvulus	Peroxidase homolog	0.0363	1	1
Schistosoma mansoni	notch	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Brugia malayi	Animal haem peroxidase family protein	0.0363	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0363	1	1
Echinococcus granulosus	fibropellin Ia	0.0067	0.0902	0.0902
Mycobacterium ulcerans	lipase LipD	0.0038	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0038	0	0.5
Onchocerca volvulus		0.0067	0.0902	0.0902
Onchocerca volvulus	Putative cubilin	0.0067	0.0902	0.0902
Schistosoma mansoni	peroxidasin	0.0363	1	1
Giardia lamblia	High cysteine protein	0.0067	0.0902	0.5
Mycobacterium ulcerans	beta-lactamase	0.0038	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Echinococcus granulosus	neural cadherin	0.0067	0.0902	0.0902
Echinococcus granulosus	L aminoadipate semialdehyde	0.0088	0.1525	0.1525
Brugia malayi	Calcium binding EGF domain containing protein	0.0067	0.0902	0.0902
Echinococcus multilocularis	GA binding protein alpha chain	0.0081	0.1319	0.1319
Brugia malayi	Peroxidasin	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Schistosoma mansoni	gabp alpha	0.0081	0.1319	0.1319
Mycobacterium leprae	Probable lipase LipE	0.0038	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Echinococcus granulosus	neurogenic locus notch protein	0.0067	0.0902	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0902	0.0902
Brugia malayi	Cadherin domain containing protein	0.0067	0.0902	0.0902
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0404	0.0404
Onchocerca volvulus		0.0054	0.0489	0.0489
Echinococcus granulosus	delta-like protein 1	0.0067	0.0902	0.0902
Brugia malayi	Delta serrate ligand family protein	0.0067	0.0902	0.0902

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9.6 uM	Compound was tested for the inhibition of beta-Amyloid Production in N9 cell line expressing beta-APP	ChEMBL.	10508437
IC50 (functional)	= 9.6 uM	Compound was tested for the inhibition of beta-Amyloid Production in N9 cell line expressing beta-APP	ChEMBL.	10508437
IC50 (functional)	= 10 uM	Compound was tested for the inhibition of total beta-Amyloid Production in N9 cell line expressing beta-APP (wascreated by transfecting the human cDNA encoding beta-APP 695) by using enzyme-linked immunosorbent assay	ChEMBL.	10508437
IC50 (functional)	= 10 uM	Compound was tested for the inhibition of total beta-Amyloid Production in N9 cell line expressing beta-APP (wascreated by transfecting the human cDNA encoding beta-APP 695) by using enzyme-linked immunosorbent assay	ChEMBL.	10508437
IC50 (functional)	= 15 uM	Compound was tested for the inhibition of total beta-Amyloid Production in N9 cell line expressing beta-APP (wascreated by transfecting the human cDNA encoding beta-APP 695) by using immunoprecipitation assay	ChEMBL.	10508437
IC50 (functional)	= 15 uM	Compound was tested for the inhibition of total beta-Amyloid Production in N9 cell line expressing beta-APP (wascreated by transfecting the human cDNA encoding beta-APP 695) by using immunoprecipitation assay	ChEMBL.	10508437
IC50 (functional)	= 22 uM	Compound was tested for the inhibition of 1-40 beta-Amyloid Production in N9 cell line expressing beta-APP (wascreated by transfecting the human cDNA encoding beta-APP 695) by using immunoprecipitation assay	ChEMBL.	10508437
IC50 (functional)	= 22 uM	Compound was tested for the inhibition of 1-40 beta-Amyloid Production in N9 cell line expressing beta-APP (wascreated by transfecting the human cDNA encoding beta-APP 695) by using immunoprecipitation assay	ChEMBL.	10508437
IC50 (functional)	= 50 uM	Compound was tested for the inhibition of 1-42 beta-Amyloid Production in N9 cell line expressing beta-APP (wascreated by transfecting the human cDNA encoding beta-APP 695) by using immunoprecipitation assay	ChEMBL.	10508437
IC50 (functional)	= 50 uM	Compound was tested for the inhibition of 1-42 beta-Amyloid Production in N9 cell line expressing beta-APP (wascreated by transfecting the human cDNA encoding beta-APP 695) by using immunoprecipitation assay	ChEMBL.	10508437

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10508437

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.

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Detailed information for compound 218652