TDR Targets

Basic information

Technical information

TDR Targets ID: 1516556
Name: N-tert-butyl-2-[2-ethoxy-4-[(2-hydroxyethylam ino)methyl]phenoxy]acetamide hydrochloride
MW: 360.876 | Formula: C17H29ClN2O4
H donors: 3 H acceptors: 2 LogP: 2.05 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: OCCNCc1ccc(c(c1)OCC)OCC(=O)NC(C)(C)C.Cl
InChi: 1S/C17H28N2O4.ClH/c1-5-22-15-10-13(11-18-8-9-20)6-7-14(15)23-12-16(21)19-17(2,3)4;/h6-7,10,18,20H,5,8-9,11-12H2,1-4H3,(H,19,21);1H
InChiKey: RRWGEVOOBNTZPV-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

N-tert-butyl-2-[2-ethoxy-4-[(2-hydroxyethylamino)methyl]phenoxy]ethanamide hydrochloride
MLS000675423
N-(tert-butyl)-2-(2-ethoxy-4-{[(2-hydroxyethyl)amino]methyl}phenoxy)acetamide hydrochloride
SMR000293530

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0112	0.5
Onchocerca volvulus		0.0023	0.0112	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0379	0.5
Onchocerca volvulus		0.0023	0.0112	0.5
Brugia malayi	Carboxylesterase family protein	0.0023	0.0112	0.0275
Brugia malayi	Carboxylesterase family protein	0.0023	0.0112	0.0275
Brugia malayi	Carboxylesterase family protein	0.0135	0.4056	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0379	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0135	0.4056	1
Brugia malayi	hypothetical protein	0.0023	0.0112	0.0275
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0023	0.0112	0.5
Brugia malayi	Carboxylesterase family protein	0.0135	0.4056	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.4056	1
Leishmania major	hypothetical protein, conserved	0.003	0.0379	0.5
Onchocerca volvulus		0.0023	0.0112	0.5
Echinococcus granulosus	acetylcholinesterase	0.0135	0.4056	1
Brugia malayi	Carboxylesterase family protein	0.0023	0.0112	0.0275
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0379	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0135	0.4056	1
Brugia malayi	hypothetical protein	0.003	0.0379	0.0934
Brugia malayi	Carboxylesterase family protein	0.0023	0.0112	0.0275
Echinococcus multilocularis	acetylcholinesterase	0.0135	0.4056	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.4056	1
Echinococcus granulosus	carboxylesterase 5A	0.0135	0.4056	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0379	0.0678
Echinococcus granulosus	acetylcholinesterase	0.0135	0.4056	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0023	0.0112	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0135	0.4056	1
Onchocerca volvulus		0.0023	0.0112	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0379	0.5
Loa Loa (eye worm)	carboxylesterase	0.0135	0.4056	1
Onchocerca volvulus		0.0023	0.0112	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0023	0.0112	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0023	0.0112	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0379	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0379	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0112	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0135	0.4056	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0106 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5733 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	23.7781 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1704249

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1516556