TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 541.637 | Formula: C32H35N3O5
H donors: 2 H acceptors: 3 LogP: 5.18 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(O)c(C(=O)NCC3CCN(CC3)Cc3ccccc3)c(=O)n(c2cc1OC)Cc1ccccc1
InChi: 1S/C32H35N3O5/c1-39-27-17-25-26(18-28(27)40-2)35(21-24-11-7-4-8-12-24)32(38)29(30(25)36)31(37)33-19-22-13-15-34(16-14-22)20-23-9-5-3-6-10-23/h3-12,17-18,22,36H,13-16,19-21H2,1-2H3,(H,33,37)
InChiKey: WORHDPUHGADSMT-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
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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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
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
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
Echinococcus multilocularis	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
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
Loa Loa (eye worm)	carboxylesterase	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 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	620 aa	28.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
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 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	cysteine proteinase, putative	0.0074	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Echinococcus multilocularis	cysteine protease	0.0074	0.2924	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Echinococcus granulosus	cathepsin l1	0.0051	0.093	0.093
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0074	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0074	0.2924	0.2924
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0074	0.2924	0.2198
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.2924	0.2924
Onchocerca volvulus	Cathepsin L homolog	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Loa Loa (eye worm)	fibroinase	0.0074	0.2924	0.2198
Loa Loa (eye worm)	cathepsin B	0.006	0.1716	0.0866
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0074	0.2924	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.006	0.1716	0.1716
Giardia lamblia	Cathepsin B precursor	0.006	0.1716	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Onchocerca volvulus		0.0074	0.2924	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2924	0.2198
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Leishmania major	cathepsin L-like protease	0.0074	0.2924	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.3609	0.2954
Onchocerca volvulus		0.0074	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0051	0.093	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0051	0.093	0.3182
Echinococcus multilocularis	cathepsin L cysteine protease	0.0074	0.2924	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Onchocerca volvulus		0.0074	0.2924	1
Brugia malayi	Carboxylesterase family protein	0.0082	0.3609	0.3609
Giardia lamblia	Cathepsin B precursor	0.006	0.1716	0.5
Leishmania major	cathepsin L-like protease	0.0074	0.2924	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0156	1	1
Echinococcus granulosus	cathepsin b	0.0156	1	1
Brugia malayi	Carboxylesterase family protein	0.0082	0.3609	0.3609
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0074	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0074	0.2924	1
Echinococcus multilocularis	cysteine protease	0.0074	0.2924	0.2924
Brugia malayi	Papain family cysteine protease containing protein	0.0074	0.2924	0.2924
Schistosoma mansoni	cathepsin F (C01 family)	0.0051	0.093	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.006	0.1716	0.1716
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3609	0.2954
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0074	0.2924	0.2924
Leishmania major	cathepsin L-like protease	0.0074	0.2924	1
Echinococcus multilocularis	cathepsin b	0.0156	1	1
Leishmania major	cathepsin L-like protease	0.0074	0.2924	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0074	0.2924	0.2924
Plasmodium vivax	vivapain-2	0.0074	0.2924	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Entamoeba histolytica	cysteine proteinase, putative	0.0051	0.093	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0074	0.2924	0.2924
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.2924	0.2924
Echinococcus granulosus	acetylcholinesterase	0.0082	0.3609	0.3609
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.006	0.1716	0.5868
Leishmania major	cathepsin L-like protease	0.0074	0.2924	1
Toxoplasma gondii	cathepsin CPL	0.0074	0.2924	1
Loa Loa (eye worm)	ctsf protein	0.0074	0.2924	0.2198
Brugia malayi	Cathepsin L-like precursor	0.0074	0.2924	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0051	0.093	0.093
Schistosoma mansoni	cathepsin F (C01 family)	0.0074	0.2924	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0074	0.2924	0.2924
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.3609	0.3609
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0051	0.093	0.093
Brugia malayi	Cathepsin L-like precursor	0.0074	0.2924	0.2924
Giardia lamblia	Cathepsin B precursor	0.006	0.1716	0.5
Onchocerca volvulus		0.0074	0.2924	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.2924	0.2924
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.3609	0.3609
Loa Loa (eye worm)	carboxylesterase	0.0082	0.3609	0.2954
Leishmania major	cathepsin L-like protease	0.0074	0.2924	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	1	1
Onchocerca volvulus		0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0074	0.2924	0.2198
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0074	0.2924	1
Onchocerca volvulus		0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Leishmania major	cysteine peptidase A (CPA)	0.0074	0.2924	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0074	0.2924	0.2924
Onchocerca volvulus	Cathepsin L homolog	0.0074	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0051	0.093	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0074	0.2924	0.2924
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3609	0.2954
Leishmania major	cathepsin L-like protease	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0051	0.093	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.3609	0.3609
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.3609	0.3609
Entamoeba histolytica	cysteine protease, putative	0.0074	0.2924	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	1	1
Echinococcus multilocularis	cathepsin b	0.0156	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0074	0.2924	1
Loa Loa (eye worm)	hypothetical protein	0.0156	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Echinococcus granulosus	acetylcholinesterase	0.0082	0.3609	0.3609
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.2924	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.006	0.1716	0.5868
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0156	1	1
Brugia malayi	cathepsin L-like precursor	0.0051	0.093	0.093
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0074	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0074	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Echinococcus granulosus	cathepsin b	0.0156	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0074	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0074	0.2924	1
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.3609	0.3609
Echinococcus granulosus	cathepsin l1	0.0074	0.2924	0.2924
Loa Loa (eye worm)	cysteine protease	0.0074	0.2924	0.2198
Plasmodium vivax	vivapain-2	0.0074	0.2924	1
Leishmania major	cathepsin L-like protease	0.0074	0.2924	1
Onchocerca volvulus		0.0074	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.2924	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0074	0.2924	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0074	0.2924	0.2924

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.27 uM	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method	ChEMBL.	24657052
IC50 (binding)	> 60 uM	Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method	ChEMBL.	24657052

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: CHEMBL3233938

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 1885181