TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 321.325 | Formula: C16H19NO6
H donors: 1 H acceptors: 2 LogP: 0.85 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C)NCc1ccccc1
InChi: 1S/C16H19NO6/c1-10(18)22-12-8-20-15-13(9-21-14(12)15)23-16(19)17-7-11-5-3-2-4-6-11/h2-6,12-15H,7-9H2,1H3,(H,17,19)/t12-,13+,14-,15-/m1/s1
InChiKey: RMUIRACCZOGQBC-LXTVHRRPSA-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
Homo sapiens	butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.2723	0.3893
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2723	0.3124
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1484	0.1702
Echinococcus granulosus	geminin	0.0189	0.6996	1
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0037	0.0933	0.107
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.105	0.0147
Loa Loa (eye worm)	pyruvate kinase-PB	0.0026	0.0483	0.0554
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.2723	0.3124
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.105	0.105
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.105	0.1501
Leishmania major	hypothetical protein, conserved	0.0237	0.8925	1
Toxoplasma gondii	ABC1 family protein	0.004	0.105	1
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0038	0.0975	0.0521
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0027	0.0538	0.512
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0933	0.1333
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0038	0.0975	0.91
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.0933	0.0933
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0483	0.0554
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1484	0.2122
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.0933	0.0933
Loa Loa (eye worm)	hypothetical protein	0.004	0.105	0.1205
Trypanosoma cruzi	hypothetical protein, conserved	0.0237	0.8925	1
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.2723	0.3893
Schistosoma mansoni	hypothetical protein	0.0189	0.6996	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1484	0.2122
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.105	0.105
Brugia malayi	Pre-SET motif family protein	0.0033	0.0776	0.089
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.105	0.1205
Brugia malayi	beta-lactamase family protein	0.004	0.105	0.1205
Mycobacterium tuberculosis	Conserved protein	0.004	0.105	0.1083
Brugia malayi	beta-lactamase	0.004	0.105	0.1205
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0776	0.111
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.105	0.1083
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0776	0.111
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0776	0.6742
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0037	0.0933	0.0962
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0538	0.512
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1484	0.2122
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.105	0.1501
Echinococcus granulosus	acetylcholinesterase	0.0082	0.2723	0.3893
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0933	0.107
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0038	0.0975	0.0053
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.105	0.1083
Onchocerca volvulus		0.004	0.105	0.105
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0776	0.111
Trypanosoma cruzi	hypothetical protein, conserved	0.0237	0.8925	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.105	0.0611
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0209	0.0299
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.105	1
Toxoplasma gondii	Erv1 / Alr family protein	0.0038	0.0975	0.91
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1484	0.2122
Echinococcus granulosus	pyruvate kinase	0.0037	0.0933	0.1333
Chlamydia trachomatis	pyruvate kinase	0.0037	0.0933	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1484	0.2122
Plasmodium falciparum	pyruvate kinase	0.0037	0.0933	0.9449
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0933	0.0933
Mycobacterium tuberculosis	Conserved protein	0.0027	0.0538	0.0555
Plasmodium vivax	SET domain protein, putative	0.0033	0.0776	0.6742
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0727	0.104
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0776	0.111
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.105	0.1083
Onchocerca volvulus		0.004	0.105	0.105
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.105	0.1083
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0776	0.111
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1484	0.2122
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0209	0.0299
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.105	1
Leishmania major	pyruvate kinase	0.0037	0.0933	0.0471
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0933	0.107
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2723	0.3124
Echinococcus granulosus	pyruvate kinase	0.0037	0.0933	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0776	0.089
Loa Loa (eye worm)	hypothetical protein	0.004	0.105	0.1205
Schistosoma mansoni	pyruvate kinase	0.0037	0.0933	0.1333
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0933	0.0933
Echinococcus granulosus	citrate lyase subunit beta protein	0.0027	0.0538	0.0769
Trichomonas vaginalis	set domain proteins, putative	0.0264	1	1
Leishmania major	pyruvate kinase	0.0037	0.0933	0.0471
Giardia lamblia	Pyruvate kinase	0.0037	0.0933	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.105	0.1205
Echinococcus granulosus	acetylcholinesterase	0.0082	0.2723	0.3893
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.105	0.1083
Brugia malayi	Carboxylesterase family protein	0.0082	0.2723	0.3124
Brugia malayi	Pre-SET motif family protein	0.0232	0.8719	1
Mycobacterium tuberculosis	Conserved protein	0.004	0.105	0.1083
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0256	0.9695	1
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0038	0.0975	0.0521
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.105	0.1501
Entamoeba histolytica	pyruvate kinase, putative	0.0026	0.0483	0.5
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0027	0.0538	0.512
Trichomonas vaginalis	esterase, putative	0.004	0.105	0.105
Onchocerca volvulus		0.004	0.105	0.105
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0027	0.0538	0.0769
Echinococcus multilocularis	pyruvate kinase	0.0029	0.0619	0.0885
Toxoplasma gondii	pyruvate kinase PyK1	0.0037	0.0933	0.8599
Loa Loa (eye worm)	carboxylesterase	0.0082	0.2723	0.3124
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.2723	0.3893
Mycobacterium ulcerans	hypothetical protein	0.004	0.105	1
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0038	0.0975	1
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.2723	0.3893
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1484	0.1702
Echinococcus granulosus	pyruvate kinase	0.0019	0.0209	0.0299
Plasmodium vivax	hypothetical protein, conserved	0.004	0.105	1
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0933	0.107
Loa Loa (eye worm)	hypothetical protein	0.004	0.105	0.1205
Plasmodium vivax	pyruvate kinase, putative	0.0037	0.0933	0.8599
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.2723	0.3893
Loa Loa (eye worm)	hepatopoietin HPO2	0.0038	0.0975	0.1118
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0933	0.107
Schistosoma mansoni	pyruvate kinase	0.0019	0.0209	0.0299
Brugia malayi	Carboxylesterase family protein	0.0082	0.2723	0.3124
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0776	0.111
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.105	0.1205
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.105	0.1501
Mycobacterium tuberculosis	Conserved protein	0.004	0.105	0.1083
Mycobacterium ulcerans	lipase LipD	0.004	0.105	1
Schistosoma mansoni	hypothetical protein	0.0189	0.6996	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.105	0.1205
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.105	0.0611
Mycobacterium ulcerans	pyruvate kinase	0.0037	0.0933	0.8878
Mycobacterium ulcerans	beta-lactamase	0.004	0.105	1
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0038	0.0975	0.1393
Loa Loa (eye worm)	hypothetical protein	0.004	0.105	0.1205
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.105	0.1083
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0933	0.1333
Leishmania major	hypothetical protein, conserved	0.0038	0.0975	0.0521
Echinococcus multilocularis	geminin	0.0189	0.6996	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.105	0.105
Trypanosoma brucei	hypothetical protein, conserved	0.0237	0.8925	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0776	0.111
Echinococcus granulosus	pyruvate kinase	0.0019	0.0209	0.0299
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0209	0.0299
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1484	0.2122
Brugia malayi	Augmenter of liver regeneration	0.0038	0.0975	0.1118
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0232	0.8719	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.105	0.105
Trichomonas vaginalis	Citrate lyase beta chain, putative	0.0027	0.0538	0.0538
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0933	0.0471
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0933	0.0471
Mycobacterium leprae	Probable lipase LipE	0.004	0.105	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0037	0.0933	0.107
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0538	0.512
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0027	0.0538	0.512
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.0933	0.0933
Toxoplasma gondii	Erv1 / Alr family protein	0.0038	0.0975	0.91
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.105	0.1083
Mycobacterium leprae	conserved hypothetical protein	0.004	0.105	1
Loa Loa (eye worm)	beta-lactamase	0.004	0.105	0.1205
Onchocerca volvulus		0.0033	0.0776	0.0776
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.0027	0.0538	0.0555
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.105	0.105
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0038	0.0975	0.0521
Schistosoma mansoni	pyruvate kinase	0.0037	0.0933	0.1333
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0038	0.0975	0.1393
Echinococcus granulosus	pyruvate kinase	0.0019	0.0209	0.0299
Leishmania major	hypothetical protein, conserved	0.004	0.105	0.0611
Brugia malayi	beta-lactamase family protein	0.004	0.105	0.1205

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.1 uM	Inhibition of human plasma BuchE by Ellman's method	ChEMBL.	18817366
Inhibition (binding)	= 12 %	Inhibition of electric eel AchE at 100 uM by Ellman's method	ChEMBL.	18817366
Inhibition (binding)	= 97 %	Inhibition of human plasma BuchE at 100 uM by Ellman's method	ChEMBL.	18817366

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: CHEMBL493460

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 998779