TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.549 | Formula: C28H29N3O2
H donors: 2 H acceptors: 2 LogP: 5.54 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1=C(C)Nc2c(C1c1ccc(cc1)c1ccccc1)c(N)c1c(n2)CCCC1
InChi: 1S/C28H29N3O2/c1-3-33-28(32)23-17(2)30-27-25(26(29)21-11-7-8-12-22(21)31-27)24(23)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-6,9-10,13-16,24H,3,7-8,11-12H2,1-2H3,(H3,29,30,31)
InChiKey: ZRWLPNPYQIGISH-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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
Loa Loa (eye worm)	carboxylesterase	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 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
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
Loa Loa (eye worm)	hypothetical protein	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		Acetylcholinesterase	633 aa	648 aa	25.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0881	0.0605
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0568	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0881	0.0881
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0568	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0568	0.0568
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.6356	0.6153
Echinococcus granulosus	acetylcholinesterase	0.0164	0.6356	0.6153
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0568	0.0068
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0881	1
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0568	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0881	0.0881
Brugia malayi	beta-lactamase family protein	0.0035	0.0881	0.0881
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0881	0.0881
Loa Loa (eye worm)	carboxylesterase	0.0164	0.6356	0.6356
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0568	0.0042
Brugia malayi	intermediate filament protein	0.0027	0.0528	0.0528
Schistosoma mansoni	hypothetical protein	0.0051	0.1555	0.1761
Loa Loa (eye worm)	hypothetical protein	0.0164	0.6356	0.6356
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0881	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0881	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.6356	0.6153
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0568	0.0568
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0881	0.0375
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0568	0.0042
Brugia malayi	Carboxylesterase family protein	0.0164	0.6356	0.6356
Echinococcus multilocularis	neuroligin	0.0028	0.0568	0.0042
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0881	0.0881
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0881	0.5
Onchocerca volvulus		0.0028	0.0568	0.0385
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0881	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0528	0.0528
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0881	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.6356	1
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.6356	0.6153
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0881	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0881	0.0372
Brugia malayi	beta-lactamase	0.0035	0.0881	0.0881
Onchocerca volvulus		0.0028	0.0568	0.0385
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0568	0.0568
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0881	0.0372
Echinococcus granulosus	survival motor neuron protein 1	0.0249	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.6356	0.6153
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0881	0.0375
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0568	0.0042
Onchocerca volvulus		0.0035	0.0881	0.3436
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.6356	0.6356
Mycobacterium ulcerans	lipase LipD	0.0035	0.0881	1
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0881	0.0375
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.1555	0.1555
Loa Loa (eye worm)	hypothetical protein	0.0164	0.6356	0.6356
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0507	0.0507
Onchocerca volvulus		0.0028	0.0568	0.0385
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0881	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0881	0.0881
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0881	0.5
Leishmania major	hypothetical protein, conserved	0.0035	0.0881	0.5
Onchocerca volvulus		0.0028	0.0568	0.0385
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0881	0.0375
Onchocerca volvulus		0.0028	0.0568	0.0385
Trichomonas vaginalis	esterase, putative	0.0035	0.0881	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0881	0.0881
Brugia malayi	Carboxylesterase family protein	0.0164	0.6356	0.6356
Schistosoma mansoni	gliotactin	0.0028	0.0568	0.0068
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0881	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0881	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0881	0.0375
Brugia malayi	Carboxylesterase family protein	0.0028	0.0568	0.0568
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0881	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0568	0.0568
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0568	0.0568
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0568	0.0068
Brugia malayi	Carboxylesterase family protein	0.0028	0.0568	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0568	0.0568
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0881	0.0605
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0881	0.0881
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0568	0.0068
Brugia malayi	Carboxylesterase family protein	0.0028	0.0568	0.0568
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0881	0.0881
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0881	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0881	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0224	0.8911	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0881	0.0881
Echinococcus granulosus	acetylcholinesterase	0.0164	0.6356	0.6153
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0568	0.0042
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0881	0.0375
Onchocerca volvulus		0.0035	0.0881	0.3436
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0528	0.0528
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0881	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0568	0.0068
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0568	0.0568
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0881	0.0375
Echinococcus multilocularis	survival motor neuron protein 1	0.0249	1	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0568	0.0568
Echinococcus granulosus	neuroligin	0.0028	0.0568	0.0042
Brugia malayi	beta-lactamase family protein	0.0035	0.0881	0.0881
Schistosoma mansoni	survival motor neuron protein	0.0051	0.1555	0.1761
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0881	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0881	0.0375
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0528	0.0528
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0568	0.0068
Onchocerca volvulus		0.0035	0.0881	0.3436
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0881	1
Onchocerca volvulus		0.0051	0.1555	1
Brugia malayi	hypothetical protein	0.0028	0.0568	0.0568
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0568	0.0068
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0881	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0568	0.0568

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 26.51 %	Neuroprotective activity in human SH-SY5Y cells assessed as protection against KCl-induced cell death at 0.3 uM pretreated for 24 hrs before KCl challenge by lactate dehydrogenase assay relative to control	ChEMBL.	19374444
Activity (functional)	= 47.82 %	Antioxidant activity in human SH-SY5Y cells assessed as protection against H2O2-induced oxidative stress at 0.3 uM pretreated for 24 hrs before H2O2 challenge by lactate dehydrogenase assay relative to control	ChEMBL.	19374444
IC50 (binding)	= 71 nM	Inhibition of human serum AChE by Ellman's method	ChEMBL.	19374444
IC50 (binding)	= 90 nM	Inhibition of electric eel AChE by Rappaport method	ChEMBL.	19374444
IC50 (binding)	> 100000 nM	Inhibition of human serum BChE by Ellman's method	ChEMBL.	19374444

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: CHEMBL490338

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 990825