TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.756 | Formula: C31H51N3O2
H donors: 2 H acceptors: 2 LogP: 4.27 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H](C1=N[C@@H]2[C@](CN1)(C)[C@@H]1CC[C@@H]3[C@]4([C@]1(CC2)C4)C(=O)C[C@]1([C@@]3(C)C[C@H]([C@@H]1[C@@H](N(C)C)C)O)C)C
InChi: 1S/C31H51N3O2/c1-9-18(2)26-32-17-27(4)21-10-11-22-28(5)14-20(35)25(19(3)34(7)8)29(28,6)15-24(36)31(22)16-30(21,31)13-12-23(27)33-26/h18-23,25,35H,9-17H2,1-8H3,(H,32,33)/t18-,19-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1
InChiKey: VWLHALGORHXQJY-MFZOBWRWSA-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	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References
Torpedo californica	Acetylcholinesterase	Starlite/ChEMBL	References
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References
Bos taurus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	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
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
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
Echinococcus granulosus	carboxylesterase 5A	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	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
Loa Loa (eye worm)	acetylcholinesterase 1	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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	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
Schistosoma mansoni	gliotactin	Acetylcholinesterase	586 aa	474 aa	31.6 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	586 aa	643 aa	32.2 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	586 aa	509 aa	24.8 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	586 aa	588 aa	28.1 %
Echinococcus granulosus	neuroligin	Acetylcholinesterase	586 aa	493 aa	21.5 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	546 aa	29.3 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	586 aa	551 aa	40.7 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	562 aa	25.1 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	586 aa	648 aa	32.6 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Acetylcholinesterase	586 aa	577 aa	33.6 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	564 aa	29.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	592 aa	28.0 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	612 aa	25.5 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	586 aa	571 aa	25.0 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	586 aa	602 aa	24.4 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	480 aa	24.6 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	586 aa	487 aa	23.0 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	586 aa	535 aa	31.4 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	586 aa	552 aa	37.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Carboxylesterase family protein	0.0062	0.0849	0.1548
Brugia malayi	Carboxylesterase family protein	0.0062	0.0849	0.1548
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0187	0.2207
Brugia malayi	Carboxylesterase family protein	0.0368	0.5484	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0038	0.0069
Loa Loa (eye worm)	acetylcholinesterase 1	0.0368	0.5484	1
Echinococcus multilocularis	acetylcholinesterase	0.0368	0.5484	0.5484
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0849	0.1548
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0187	0.0187
Brugia malayi	hypothetical protein	0.0009	0.0038	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0849	0.1548
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0849	0.1548
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0849	0.1548
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0038	0.0038
Brugia malayi	MH1 domain containing protein	0.0008	0.0027	0.0048
Schistosoma mansoni	dishevelled	0.0009	0.0038	0.0038
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0027	0.0027
Echinococcus multilocularis	smad	0.0008	0.0027	0.0027
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0027	0.0027
Loa Loa (eye worm)	carboxylesterase	0.0062	0.0849	0.1548
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0038	0.0038
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0187	1
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0038	0.0146
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0062	0.0849	0.0849
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0027	0.0027
Toxoplasma gondii	exonuclease III APE	0.0019	0.0187	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0038	0.0038
Echinococcus granulosus	para nitrobenzyl esterase	0.0062	0.0849	0.0849
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0368	0.5484	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0062	0.0849	0.0849
Echinococcus granulosus	carboxylesterase 5A	0.0368	0.5484	0.5484
Brugia malayi	N-terminal motif family protein	0.0176	0.257	0.4687
Trichomonas vaginalis	spcc417.12 protein, putative	0.0062	0.0849	1
Echinococcus granulosus	acetylcholinesterase	0.0368	0.5484	0.5484
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0027	0.0027
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0187	0.5
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0187	0.5
Brugia malayi	Carboxylesterase family protein	0.0062	0.0849	0.1548
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0038	0.0069
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0038	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0176	0.257	0.4687
Echinococcus multilocularis	para nitrobenzyl esterase	0.0062	0.0849	0.0849
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0849	0.1548
Brugia malayi	Smad1	0.0008	0.0027	0.0048
Echinococcus granulosus	BC026374 protein S09 family	0.0062	0.0849	0.0849
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0038	0.0038
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0038	0.0038
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0187	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0187	0.5
Schistosoma mansoni	gliotactin	0.0062	0.0849	0.0849
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0187	0.2207
Brugia malayi	MH1 domain containing protein	0.0008	0.0027	0.0048
Brugia malayi	MH2 domain containing protein	0.0008	0.0027	0.0048
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1668	0.3042
Echinococcus granulosus	neuroligin	0.0062	0.0849	0.0849
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0062	0.0849	0.0849
Loa Loa (eye worm)	Smad1	0.0008	0.0027	0.0048
Brugia malayi	hypothetical protein	0.0009	0.0038	0.0069
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0027	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0849	0.1548
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1668	0.3042
Schistosoma mansoni	microtubule-associated protein tau	0.0667	1	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0027	0.0027
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0027	0.0027
Brugia malayi	MH2 domain containing protein	0.0008	0.0027	0.0048
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0027	0.0048
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0038	0.0038
Onchocerca volvulus		0.0062	0.0849	0.3303
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0038	0.0069
Brugia malayi	Carboxylesterase family protein	0.0062	0.0849	0.1548
Echinococcus multilocularis	microtubule associated protein 2	0.0667	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0062	0.0849	0.0849
Echinococcus granulosus	acetylcholinesterase	0.0368	0.5484	0.5484
Brugia malayi	MH2 domain containing protein	0.0116	0.1668	0.3042
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0062	0.0849	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0187	0.5
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0038	0.0069
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0176	0.257	1
Loa Loa (eye worm)	hypothetical protein	0.0368	0.5484	1
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0038	0.0038
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0187	1
Onchocerca volvulus		0.0062	0.0849	0.3303
Schistosoma mansoni	Smad4	0.0008	0.0027	0.0027
Brugia malayi	hypothetical protein	0.0062	0.0849	0.1548
Onchocerca volvulus		0.0062	0.0849	0.3303
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0062	0.0849	0.0849
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0062	0.0849	0.0849
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0368	0.5484	0.5484
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0187	0.0187
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0187	0.0342
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0062	0.0849	0.0849
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0849	0.1548
Loa Loa (eye worm)	carboxylesterase	0.0368	0.5484	1
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0038	0.0038
Echinococcus granulosus	smad	0.0008	0.0027	0.0027
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0038	0.0069
Loa Loa (eye worm)	carboxylesterase	0.0062	0.0849	0.1548
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0038	0.0038
Brugia malayi	Carboxylesterase family protein	0.0368	0.5484	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0062	0.0849	1
Echinococcus multilocularis	carboxylesterase 5A	0.0368	0.5484	0.5484
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0187	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0062	0.0849	0.0849
Brugia malayi	DIX domain containing protein	0.0009	0.0038	0.0069
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0062	0.0849	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0187	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0038	0.0038
Schistosoma mansoni	ap endonuclease	0.0019	0.0187	0.0187
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0038	0.0069
Onchocerca volvulus		0.0062	0.0849	0.3303
Schistosoma mansoni	acetylcholinesterase	0.0062	0.0849	0.0849
Echinococcus multilocularis	Smad4	0.0008	0.0027	0.0027
Echinococcus multilocularis	acetylcholinesterase	0.0368	0.5484	0.5484
Schistosoma mansoni	dep domain containing protein	0.0009	0.0038	0.0038
Onchocerca volvulus		0.0009	0.0038	0.0146
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0187	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0027	0.0027
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0038	0.0038
Schistosoma mansoni	ap endonuclease	0.0019	0.0187	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0038	0.0069
Echinococcus granulosus	Smad4	0.0008	0.0027	0.0027
Echinococcus multilocularis	neuroligin	0.0062	0.0849	0.0849
Onchocerca volvulus		0.0062	0.0849	0.3303
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0038	0.0038
Schistosoma mansoni	dishevelled	0.0009	0.0038	0.0038
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0062	0.0849	1
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0038	0.0038
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0187	0.0342
Mycobacterium ulcerans	carboxylesterase, LipT	0.0062	0.0849	1
Schistosoma mansoni	smad	0.0008	0.0027	0.0027

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of human serum BuChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	0	Inhibition of human serum BuChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	= 2 nM	Inhibition of Torpedo californica AChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	= 2 nM	Inhibition of Torpedo californica AChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	= 14 nM	Inhibition of Electrophorus electricus AChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	= 14 nM	Inhibition of Electrophorus electricus AChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	= 4368 nM	Inhibition of human recombinant AChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	= 4368 nM	Inhibition of human recombinant AChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	= 6486 nM	Inhibition of bovine erythrocytes AChE by Ellman's method	ChEMBL.	17902635
IC50 (binding)	= 6486 nM	Inhibition of bovine erythrocytes AChE by Ellman's method	ChEMBL.	17902635

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: CHEMBL238063
PubChem: 11656228

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 447465