TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 612.204 | Formula: C36H42ClN5O2
H donors: 4 H acceptors: 3 LogP: 8.15 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O=C(NCCCCNc1c2CCCCc2nc2c1ccc(c2)Cl)CCCNC(=O)c1ccccc1Nc1cccc(c1C)C
InChi: 1S/C36H42ClN5O2/c1-24-11-9-16-30(25(24)2)41-32-15-6-4-13-29(32)36(44)40-22-10-17-34(43)38-20-7-8-21-39-35-27-12-3-5-14-31(27)42-33-23-26(37)18-19-28(33)35/h4,6,9,11,13,15-16,18-19,23,41H,3,5,7-8,10,12,14,17,20-22H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)
InChiKey: YDQYIAXXCQRXAP-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Torpedo californica	Acetylcholinesterase	Starlite/ChEMBL	No references
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	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
Echinococcus granulosus	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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], 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)	acetylcholinesterase 1	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
Loa Loa (eye worm)	hypothetical protein	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 granulosus	acetylcholinesterase	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)	hypothetical 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
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	586 aa	551 aa	40.7 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	586 aa	648 aa	32.6 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	586 aa	552 aa	37.7 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	586 aa	588 aa	28.1 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	612 aa	25.5 %
Echinococcus granulosus	neuroligin	Acetylcholinesterase	586 aa	493 aa	21.5 %
Schistosoma mansoni	gliotactin	Acetylcholinesterase	586 aa	474 aa	31.6 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Acetylcholinesterase	586 aa	577 aa	33.6 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	480 aa	24.6 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	586 aa	571 aa	25.0 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	586 aa	487 aa	23.0 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	564 aa	29.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	546 aa	29.3 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	562 aa	25.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	586 aa	509 aa	24.8 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	592 aa	28.0 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	586 aa	535 aa	31.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	586 aa	602 aa	24.4 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	586 aa	643 aa	32.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0149	0.1568	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0071	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0897	0.0897
Onchocerca volvulus		0.0149	0.1568	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0149	0.1568	0.1568
Schistosoma mansoni	microtubule-associated protein tau	0.0692	0.783	0.7815
Onchocerca volvulus		0.0149	0.1568	1
Brugia malayi	Carboxylesterase family protein	0.0149	0.1568	0.1554
Echinococcus multilocularis	musashi	0.0026	0.0157	0.0157
Echinococcus multilocularis	microtubule associated protein 2	0.0692	0.783	0.783
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.0897	0.0882
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0149	0.1568	1
Schistosoma mansoni	lamin	0.0026	0.0157	0.0087
Echinococcus multilocularis	muscleblind protein 1	0.0146	0.1535	0.1535
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0157	0.0157
Echinococcus granulosus	intermediate filament protein	0.0026	0.0157	0.0157
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0897	0.0832
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0071	0.0071
Brugia malayi	Carboxylesterase family protein	0.0149	0.1568	0.1554
Echinococcus multilocularis	acetylcholinesterase	0.088	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0897	0.0832
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.088	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0149	0.1568	0.1568
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1568	0.1568
Echinococcus granulosus	lamin	0.0026	0.0157	0.0157
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0157	0.0087
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0071	0.5
Schistosoma mansoni	gliotactin	0.0149	0.1568	0.1508
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0071	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0897	0.0897
Echinococcus multilocularis	lamin	0.0026	0.0157	0.0157
Echinococcus granulosus	neuroligin	0.0149	0.1568	0.1568
Echinococcus multilocularis	acetylcholinesterase	0.088	1	1
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1535	0.1535
Echinococcus granulosus	microtubule associated protein 2	0.0692	0.783	0.783
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0071	0.5
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1568	0.1568
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1535	0.1535
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0071	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0149	0.1568	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0149	0.1568	0.1568
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0157	0.0141
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0157	0.0157
Loa Loa (eye worm)	carboxylesterase	0.0149	0.1568	0.1568
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0071	0.5
Schistosoma mansoni	acetylcholinesterase	0.0149	0.1568	0.1508
Loa Loa (eye worm)	acetylcholinesterase 1	0.088	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0149	0.1568	0.1508
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1568	0.1568
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0149	0.1568	0.1508
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0071	0.0055
Brugia malayi	Carboxylesterase family protein	0.0149	0.1568	0.1554
Brugia malayi	intermediate filament protein	0.0026	0.0157	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1568	0.1568
Echinococcus granulosus	acetylcholinesterase	0.088	1	1
Loa Loa (eye worm)	carboxylesterase	0.0149	0.1568	0.1568
Loa Loa (eye worm)	hypothetical protein	0.088	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0149	0.1568	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.0897	0.0897
Brugia malayi	hypothetical protein	0.0149	0.1568	0.1554
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0897	0.0897
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0071	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0897	0.0897
Echinococcus granulosus	muscleblind protein	0.0146	0.1535	0.1535
Schistosoma mansoni	BC026374 protein (S09 family)	0.0149	0.1568	0.1508
Echinococcus granulosus	lamin dm0	0.0026	0.0157	0.0157
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0071	0.0071
Echinococcus multilocularis	carboxylesterase 5A	0.088	1	1
Onchocerca volvulus		0.0149	0.1568	1
Echinococcus granulosus	BC026374 protein S09 family	0.0149	0.1568	0.1568
Schistosoma mansoni	lamin	0.0026	0.0157	0.0087
Echinococcus granulosus	acetylcholinesterase	0.088	1	1
Echinococcus multilocularis	neuroligin	0.0149	0.1568	0.1568
Echinococcus multilocularis	muscleblind protein	0.0146	0.1535	0.1535
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0071	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0152	0.0152
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0149	0.1568	1
Onchocerca volvulus		0.0149	0.1568	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0897	0.0832
Loa Loa (eye worm)	hypothetical protein	0.088	1	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1568	0.1568
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1568	0.1568
Brugia malayi	Carboxylesterase family protein	0.0149	0.1568	0.1554
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0016	0.0016
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0149	0.1568	0.1568
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0149	0.1568	0.1508
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0071	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0071	0.0071
Mycobacterium ulcerans	carboxylesterase, LipT	0.0149	0.1568	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0149	0.1568	0.1508
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0071	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0071	0.5
Echinococcus granulosus	carboxylesterase 5A	0.088	1	1
Loa Loa (eye worm)	carboxylesterase	0.088	1	1
Onchocerca volvulus		0.0149	0.1568	1
Echinococcus multilocularis	lamin dm0	0.0026	0.0157	0.0157
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0149	0.1568	0.1568
Brugia malayi	Muscleblind-like protein	0.0146	0.1535	0.1521
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1568	0.1568
Brugia malayi	Carboxylesterase family protein	0.088	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12.4 nM	Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method	ChEMBL.	23535563
IC50 (binding)	= 12.4 nM	Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2	ChEMBL.	No reference
IC50 (binding)	= 13.6 nM	Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method	ChEMBL.	23535563
IC50 (binding)	= 13.6 nM	Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method	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: CHEMBL2393106

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 1780015