TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 603.793 | Formula: C39H45N3O3
H donors: 1 H acceptors: 2 LogP: 8.77 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCN(c1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)OCCCCCCNc1c2CCCCc2nc2c1cccc2)CC
InChi: 1S/C39H45N3O3/c1-3-42(4-2)30-19-17-28(18-20-30)25-29-27-45-37-26-31(21-22-34(37)39(29)43)44-24-12-6-5-11-23-40-38-32-13-7-9-15-35(32)41-36-16-10-8-14-33(36)38/h7,9,13,15,17-22,25-26H,3-6,8,10-12,14,16,23-24,27H2,1-2H3,(H,40,41)/b29-25+
InChiKey: FJJVJSGECIQSID-XLVZBRSZSA-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
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References
Equus caballus	Cholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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)	acetylcholinesterase 1	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
Echinococcus multilocularis	carboxylesterase 5A	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
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 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
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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
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 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	5'-AMP-activated protein kinase subunit beta	0.013	0.1779	1
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Brugia malayi	5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein	0.013	0.1779	0.1779
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2561	0.2561
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Trypanosoma cruzi	5'-AMP-activated protein kinase subunit beta, putative	0.013	0.1779	1
Loa Loa (eye worm)	hypothetical protein	0.0488	1	1
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2561	0.3239
Echinococcus multilocularis	AMPK beta subunit	0.013	0.1779	0.225
Brugia malayi	5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein	0.013	0.1779	0.1779
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Loa Loa (eye worm)	loechrig isoform VII	0.0396	0.7907	0.7907
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2561	0.3239
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0052	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Toxoplasma gondii	5'-AMP-activated protein kinase subunit beta-1 family protein, putative	0.0077	0.0558	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.2561	0.3239
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Schistosoma mansoni	protein kinase subunit beta	0.007	0.0399	0.0505
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0359	0.7036	0.5
Echinococcus granulosus	5' AMP activated protein kinase subunit beta 1	0.007	0.0399	0.0505
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	0.0396	0.7907	1
Giardia lamblia	5-AMP-activated protein kinase, beta-1 subunit	0.013	0.1779	0.225
Loa Loa (eye worm)	CAMK/CAMKL/AMPK protein kinase	0.0272	0.5048	0.5048
Brugia malayi	EST embl\|AI107989\|AI107989 comes from the 3' UTR, putative	0.0272	0.5048	0.5048
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.2561	0.3239
Echinococcus granulosus	AMPK beta subunit	0.013	0.1779	0.225
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	0.0364	0.7171	0.9069
Giardia lamblia	5-AMP-activated protein kinase, gamma-1 subunit	0.0396	0.7907	1
Trypanosoma cruzi	SNF1-related protein kinase regulatory subunit beta, putative	0.013	0.1779	1
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Plasmodium falciparum	serine/threonine protein kinase KIN	0.0052	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0164	0.2561	0.2561
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2561	0.2561
Echinococcus granulosus	5' AMP activated protein kinase subunit gamma	0.0396	0.7907	1
Loa Loa (eye worm)	carboxylesterase	0.0164	0.2561	0.2561
Leishmania major	hypothetical protein, conserved	0.013	0.1779	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0333	0.6456	0.5
Schistosoma mansoni	protein kinase subunit beta	0.013	0.1779	0.225
Onchocerca volvulus	Alicorn homolog	0.0113	0.1402	0.5
Echinococcus multilocularis	5' AMP activated protein kinase subunit beta 1	0.007	0.0399	0.0505
Brugia malayi	Carboxylesterase family protein	0.0164	0.2561	0.2561
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Echinococcus granulosus	5' AMP activated protein kinase catalytic	0.0272	0.5048	0.6385
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Loa Loa (eye worm)	5'-AMP-activated protein kinase	0.013	0.1779	0.1779
Echinococcus multilocularis	5' AMP activated protein kinase catalytic	0.0272	0.5048	0.6385
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.2561	0.2561
Brugia malayi	loechrig isoform VII	0.0396	0.7907	0.7907
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2561	0.3239
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0359	0.7036	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.2561	0.3239
Plasmodium vivax	serine/threonine protein kinase KIN, putative	0.0052	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2561	0.3239
Schistosoma mansoni	protein kinase subunit gamma	0.0396	0.7907	1
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0272	0.5048	0.6385
Loa Loa (eye worm)	hypothetical protein	0.0475	0.9704	0.9704
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 235.2 nM	Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method	ChEMBL.	24128814
IC50 (binding)	= 693.3 nM	Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method	ChEMBL.	24128814
Inhibition (binding)		Inhibition of human recombinant MAO-B using benzylamine as substrate at 20 uM preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay	ChEMBL.	24128814
Inhibition (binding)	= 22.4 %	Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as formation of H2O2 at 100 uM preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay relative to control	ChEMBL.	24128814

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: CHEMBL3093165

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 1826731