TDR Targets

Basic information

Technical information

TDR Targets ID: 1406247
Name: 5-oxo-5-(phenylmethoxy)-2-(phenylmethoxycarbo nylamino)pentanoic acid
MW: 371.384 | Formula: C20H21NO6
H donors: 2 H acceptors: 4 LogP: 2.74 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCC(C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChi: 1S/C20H21NO6/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,23,24)
InChiKey: TWIVXHQQTRSWGO-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

5-oxo-2-[[oxo-(phenylmethoxy)methyl]amino]-5-(phenylmethoxy)pentanoic acid
5-(benzyloxy)-2-(benzyloxycarbonylamino)-5-keto-valeric acid
5680-86-4
NSC169178
SR-01000639970-1

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed), beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania braziliensis	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma brucei gambiense	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania donovani	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Mycobacterium tuberculosis	Conserved hypothetical protein	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania mexicana	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania major	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma brucei	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma congolense	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania infantum	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	polymerase (DNA directed), beta	335 aa	303 aa	32.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Schistosoma mansoni	hypothetical protein	0.0079	0.1275	0.2771
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0046	0.0265	0.041
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0045	0.0246	0.0367
Loa Loa (eye worm)	hexokinase	0.0184	0.4481	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Plasmodium vivax	hexokinase, putative	0.0184	0.4481	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0097	0.1829	0.402
Echinococcus multilocularis	hexokinase	0.0184	0.4481	1
Entamoeba histolytica	hexokinase 2	0.0184	0.4481	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.4139	0.3991
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Mycobacterium ulcerans	hypothetical protein	0.0192	0.4734	0.5
Brugia malayi	hypothetical protein	0.0076	0.1194	0.2588
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0656	0.1464
Loa Loa (eye worm)	hexokinase	0.0057	0.0608	0.1357
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0043	0.0171	0.0383
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Loa Loa (eye worm)	melatonin receptor type 1A	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Echinococcus multilocularis	hexokinase	0.0184	0.4481	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Brugia malayi	hexokinase	0.0184	0.4481	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0437	0.0196
Echinococcus granulosus	hexokinase	0.0184	0.4481	1
Brugia malayi	Hexokinase family protein	0.0184	0.4481	1
Loa Loa (eye worm)	hypothetical protein	0.0125	0.2698	0.6021
Treponema pallidum	hexokinase (hxk)	0.0184	0.4481	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Toxoplasma gondii	hexokinase	0.0184	0.4481	1
Trypanosoma brucei	hexokinase	0.0184	0.4481	0.4342
Echinococcus multilocularis	hexokinase	0.0184	0.4481	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hexokinase	0.0115	0.2391	0.5336
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.4139	0.3991
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hexokinase	0.0184	0.4481	1
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0437	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0246	0.0549
Schistosoma mansoni	voltage-gated potassium channel	0.0046	0.0291	0.055
Leishmania major	hexokinase, putative	0.0184	0.4481	0.4342
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0043	0.0171	0.0281
Loa Loa (eye worm)	neuropeptide F receptor	0.0038	0.0047	0.0104
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0045	0.0246	0.0449
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Trypanosoma cruzi	hexokinase, putative	0.0184	0.4481	0.4342
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0437	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Onchocerca volvulus		0.0184	0.4481	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Giardia lamblia	NADPH oxidoreductase, putative	0.0183	0.4444	1
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0192	0.4734	0.5
Brugia malayi	hexokinase type II	0.0058	0.0656	0.1374
Onchocerca volvulus		0.0076	0.1194	0.2588
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Echinococcus granulosus	jun protein	0.0097	0.1829	0.402
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Schistosoma mansoni	hexokinase	0.0184	0.4481	1
Schistosoma mansoni	hypothetical protein	0.0042	0.0139	0.0209
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0046	0.0265	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0045	0.0246	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0246	0.0367
Trypanosoma cruzi	hexokinase, putative	0.0184	0.4481	0.4342
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Schistosoma mansoni	jun-related protein	0.0079	0.1275	0.2771
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0046	0.0265	0.041
Brugia malayi	Hexokinase family protein	0.0115	0.2391	0.5287
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Echinococcus multilocularis	jun protein	0.0097	0.1829	0.402
Leishmania major	hexokinase, putative	0.0184	0.4481	0.4342
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Onchocerca volvulus		0.0115	0.2391	0.5287
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Echinococcus multilocularis	ubiquitin specific protease 41	0.0045	0.0246	0.0449
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0045	0.0246	0.0449
Brugia malayi	bZIP transcription factor family protein	0.0097	0.1829	0.402
Echinococcus granulosus	hexokinase	0.0184	0.4481	1
Onchocerca volvulus		0.0184	0.4481	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0043	0.0171	0.0281
Onchocerca volvulus		0.0184	0.4481	1
Trichomonas vaginalis	conserved hypothetical protein	0.0137	0.3052	0.6806
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trypanosoma brucei	hexokinase, putative	0.0184	0.4481	0.4342
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0656	0.1464
Loa Loa (eye worm)	neuropeptide F receptor	0.0038	0.0047	0.0104
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0139	0.0209
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0046	0.0265	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0045	0.0246	0.0449
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Echinococcus granulosus	hexokinase type 2	0.0184	0.4481	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0038	0.0047	0.0104
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0183	0.4444	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1748	0.3901
Brugia malayi	Hexokinase family protein	0.0057	0.0608	0.1266
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0045	0.0246	0.0449
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0038	0.0047	0.0104
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0045	0.0246	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Brugia malayi	hypothetical protein	0.0042	0.0139	0.0209
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.4444	1
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0045	0.0246	0.0449
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Giardia lamblia	NADPH oxidoreductase, putative	0.0183	0.4444	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Onchocerca volvulus	Hexokinase homolog	0.0115	0.2391	0.5287
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0046	0.0265	0.041
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	hexokinase type II	0.0184	0.4481	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0139	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	TYRA-2 protein	0.0038	0.0047	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Echinococcus granulosus	ubiquitin specific protease 41	0.0045	0.0246	0.0449
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0038	0.0047	0.0104
Entamoeba histolytica	hexokinase 1	0.0184	0.4481	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0038	0.0047	0.0104
Trypanosoma brucei	hexokinase	0.0184	0.4481	0.4342
Schistosoma mansoni	voltage-gated potassium channel	0.0046	0.0291	0.055
Entamoeba histolytica	hypothetical protein	0.0046	0.0265	0.0289
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0045	0.0246	0.0367
Plasmodium falciparum	hexokinase	0.0184	0.4481	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0046	0.0265	0.041
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0265	0.041
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0062	0.078	0.0547
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0045	0.0246	0.0449
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0139	0.0209
Echinococcus multilocularis	hexokinase type 2	0.0184	0.4481	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0173	0.4139	0.3991
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0043	0.0171	0.0281
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0183	0.4444	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0051	0.0437	0.0196
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0183	0.4444	1
Echinococcus granulosus	hexokinase	0.0184	0.4481	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0183	0.4444	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0097	0.1829	0.402

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.9953 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference

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: CHEMBL1565216

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 1406247