TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 384.383 | Formula: C20H20N2O6
H donors: 1 H acceptors: 3 LogP: 1.43 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccncc1)NCc1ccccc1
InChi: 1S/C20H20N2O6/c23-19(14-6-8-21-9-7-14)27-15-11-25-18-16(12-26-17(15)18)28-20(24)22-10-13-4-2-1-3-5-13/h1-9,15-18H,10-12H2,(H,22,24)/t15-,16+,17-,18-/m1/s1
InChiKey: CPCJEEMJBNMGOE-XMTFNYHQSA-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
Echinococcus multilocularis	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 granulosus	carboxylesterase 5A	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
Echinococcus granulosus	acetylcholinesterase	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
Loa Loa (eye worm)	acetylcholinesterase 1	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
Echinococcus multilocularis	carboxylesterase 5A	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 japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	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

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
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.4198	0.4138
Brugia malayi	Carboxylesterase family protein	0.0014	0.0522	0.1024
Onchocerca volvulus	Bile acid receptor homolog	0.0006	0.0102	0.1961
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0522	0.0424
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.2248	0.2168
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0522	0.1024
Mycobacterium ulcerans	carboxylesterase, LipT	0.0014	0.0522	0.5
Onchocerca volvulus		0.0006	0.0102	0.1961
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4198	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0006	0.0102	0.1961
Brugia malayi	hypothetical protein	0.0014	0.0522	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0522	0.1024
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0522	0.0424
Echinococcus multilocularis	neuroligin	0.0014	0.0522	0.0424
Onchocerca volvulus		0.0014	0.0522	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2248	0.2168
Trichomonas vaginalis	spcc417.12 protein, putative	0.0014	0.0522	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2248	0.2168
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.4198	0.4138
Loa Loa (eye worm)	carboxylesterase	0.0082	0.4198	1
Onchocerca volvulus		0.0014	0.0522	1
Brugia malayi	Carboxylesterase family protein	0.0082	0.4198	1
Brugia malayi	Carboxylesterase family protein	0.0014	0.0522	0.1024
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0014	0.0522	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0014	0.0522	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4198	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2248	0.2168
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0014	0.0522	0.5
Brugia malayi	Carboxylesterase family protein	0.0014	0.0522	0.1024
Schistosoma mansoni	BC026374 protein (S09 family)	0.0014	0.0522	0.0424
Echinococcus granulosus	neuroligin	0.0014	0.0522	0.0424
Brugia malayi	Carboxylesterase family protein	0.0014	0.0522	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0522	0.1024
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.4198	0.4138
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0522	0.1024
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0006	0.0102	0.1961
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0522	0.1024
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0014	0.0522	0.0424
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0014	0.0522	0.0424
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.2248	0.2168
Echinococcus granulosus	acetylcholinesterase	0.0082	0.4198	0.4138
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.4198	0.4138
Echinococcus multilocularis	para nitrobenzyl esterase	0.0014	0.0522	0.0424
Schistosoma mansoni	gliotactin	0.0014	0.0522	0.0424
Echinococcus granulosus	BC026374 protein S09 family	0.0014	0.0522	0.0424
Schistosoma mansoni	hypothetical protein	0.0189	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0522	0.0424
Echinococcus granulosus	acetylcholinesterase	0.0082	0.4198	0.4138
Echinococcus multilocularis	geminin	0.0189	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0522	0.1024
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.2248	0.2168
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0014	0.0522	0.0424
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0014	0.0522	0.0424
Schistosoma mansoni	hypothetical protein	0.0189	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0014	0.0522	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0522	0.1024
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0014	0.0522	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.2248	0.524
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.4198	0.4138
Onchocerca volvulus		0.0014	0.0522	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.4198	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0522	0.1024
Brugia malayi	Carboxylesterase family protein	0.0082	0.4198	1
Onchocerca volvulus		0.0014	0.0522	1
Onchocerca volvulus		0.0014	0.0522	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.2248	0.2168
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0522	0.1024
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.2248	0.524
Schistosoma mansoni	acetylcholinesterase	0.0014	0.0522	0.0424

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.088 uM	Inhibition of human plasma BuchE by Ellman's method	ChEMBL.	18817366
Inhibition (binding)	= 24 %	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: CHEMBL492481

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 993587