TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 461.639 | Formula: C29H39N3O2
H donors: 2 H acceptors: 1 LogP: 6.38 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1OC)CNCCCCCCCNc1c2CCCCc2nc2c1cccc2
InChi: 1S/C29H39N3O2/c1-33-27-17-16-22(20-28(27)34-2)21-30-18-10-4-3-5-11-19-31-29-23-12-6-8-14-25(23)32-26-15-9-7-13-24(26)29/h6,8,12,14,16-17,20,30H,3-5,7,9-11,13,15,18-19,21H2,1-2H3,(H,31,32)
InChiKey: DECRHYMHDWBJQW-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
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References
Equus caballus	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
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 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
Brugia malayi	Carboxylesterase family 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
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 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
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
Echinococcus granulosus	carboxylesterase 5A	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	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Onchocerca volvulus		Butyrylcholinesterase	602 aa	578 aa	25.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Echinococcus granulosus	neuroligin	Butyrylcholinesterase	602 aa	492 aa	24.2 %
Onchocerca volvulus		Butyrylcholinesterase	602 aa	551 aa	30.1 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Schistosoma mansoni	gliotactin	Butyrylcholinesterase	602 aa	587 aa	28.1 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Butyrylcholinesterase	602 aa	554 aa	35.9 %
Onchocerca volvulus	Putative nuclear protein	Butyrylcholinesterase	602 aa	573 aa	41.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	dna polymerase eta	0.0044	0.0034	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0196	0.0184
Echinococcus granulosus	GPCR family 2	0.0272	0.0342	0.033
Schistosoma mansoni	tar DNA-binding protein	0.0276	0.0348	0.0336
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0272	0.0342	0.033
Schistosoma mansoni	hypothetical protein	0.0272	0.0342	0.033
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0272	0.0342	0.0342
Schistosoma mansoni	hypothetical protein	0.0272	0.0342	0.033
Echinococcus multilocularis	GPCR, family 2	0.0272	0.0342	0.033
Echinococcus multilocularis	sodium bile acid cotransporter	0.7414	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0859	0.1135	0.1125
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0255	0.0319	0.0307
Echinococcus multilocularis	sodium bile acid cotransporter	0.7414	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0859	0.1135	0.1135
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0255	0.0319	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0034	0.0022
Loa Loa (eye worm)	TAR-binding protein	0.0276	0.0348	0.0336
Schistosoma mansoni	tar DNA-binding protein	0.0276	0.0348	0.0336
Leishmania major	DNA polymerase eta, putative	0.0044	0.0034	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0012	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0014	0.5
Schistosoma mansoni	sodium-bile acid cotransporter	0.4408	0.5935	0.593
Schistosoma mansoni	DNA polymerase eta	0.0044	0.0034	0.0022
Brugia malayi	Latrophilin receptor protein 2	0.0272	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0196	0.0184
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0272	0.0342	0.033
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0034	0.0034
Brugia malayi	Carboxylesterase family protein	0.0028	0.0012	0.0012
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0012	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0255	0.0319	0.0307
Brugia malayi	Carboxylesterase family protein	0.0164	0.0196	0.0196
Echinococcus granulosus	sodium bile acid cotransporter	0.7414	1	1
Echinococcus granulosus	acetylcholinesterase	0.0164	0.0196	0.0184
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.0196	0.0184
Schistosoma mansoni	hypothetical protein	0.0587	0.0768	0.0757
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0272	0.0342	0.033
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.0196	0.0184
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0276	0.0348	0.0336
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0859	0.1135	0.1135
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.0196	0.0184
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0012	0.5
Schistosoma mansoni	hypothetical protein	0.0272	0.0342	0.033
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0255	0.0319	0.0307
Echinococcus granulosus	tar DNA binding protein	0.0276	0.0348	0.0336
Echinococcus granulosus	sodium bile acid cotransporter	0.7414	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0014	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.0196	0.0184
Onchocerca volvulus		0.7414	1	1
Echinococcus multilocularis	sodium bile acid cotransporter	0.7414	1	1
Echinococcus granulosus	acetylcholinesterase	0.0164	0.0196	0.0184
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0255	0.0319	0.0307
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0255	0.0319	0.0307
Loa Loa (eye worm)	MH2 domain-containing protein	0.0263	0.033	0.0319
Brugia malayi	TAR-binding protein	0.0276	0.0348	0.0348
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0272	0.0342	0.033
Echinococcus granulosus	sodium bile acid cotransporter	0.7414	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.0196	0.0184
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.0034	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0255	0.0319	0.0307
Leishmania major	DNA polymerase eta, putative	0.0031	0.0016	0.0948
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.0196	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0587	0.0768	0.0757
Loa Loa (eye worm)	hypothetical protein	0.0272	0.0342	0.033
Schistosoma mansoni	sodium-bile acid cotransporter related	0.7414	1	1
Brugia malayi	MH2 domain containing protein	0.0263	0.033	0.033
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.0034	1
Schistosoma mansoni	hypothetical protein	0.0272	0.0342	0.033
Brugia malayi	latrophilin 2 splice variant baaae	0.0587	0.0768	0.0768
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0014	0.5
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.0016	1
Brugia malayi	hypothetical protein	0.003	0.0014	0.0014
Echinococcus multilocularis	tar DNA binding protein	0.0276	0.0348	0.0336
Loa Loa (eye worm)	transcription factor SMAD2	0.0263	0.033	0.0319
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0012	0.5
Brugia malayi	Carboxylesterase family protein	0.0028	0.0012	0.0012
Echinococcus multilocularis	dna polymerase eta	0.0044	0.0034	0.0022
Schistosoma mansoni	tar DNA-binding protein	0.0276	0.0348	0.0336
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0012	0.5
Brugia malayi	RNA binding protein	0.0276	0.0348	0.0348
Brugia malayi	RNA recognition motif domain containing protein	0.0276	0.0348	0.0348
Schistosoma mansoni	sodium-bile acid cotransporter related	0.3006	0.404	0.4033
Brugia malayi	Carboxylesterase family protein	0.0028	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0859	0.1135	0.1125
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0255	0.0319	0.0319
Brugia malayi	Carboxylesterase family protein	0.0164	0.0196	0.0196
Brugia malayi	Carboxylesterase family protein	0.0028	0.0012	0.0012
Brugia malayi	hypothetical protein	0.0028	0.0012	0.0012
Schistosoma mansoni	tar DNA-binding protein	0.0276	0.0348	0.0336
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.0016	0.0948
Loa Loa (eye worm)	RNA binding protein	0.0276	0.0348	0.0336
Loa Loa (eye worm)	hypothetical protein	0.7414	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0255	0.0319	0.0307
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0012	0.5
Loa Loa (eye worm)	carboxylesterase	0.0164	0.0196	0.0184
Loa Loa (eye worm)	hypothetical protein	0.003	0.0014	0.0003
Schistosoma mansoni	tar DNA-binding protein	0.0276	0.0348	0.0336
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0272	0.0342	0.033

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.51 nM	Inhibition of equine BChE by Ellman's method	ChEMBL.	21211982
IC50 (binding)	= 24.03 nM	Inhibition of electric eel AChE by Ellman's method	ChEMBL.	21211982

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: CHEMBL1644293

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 1471917