TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 459.58 | Formula: C28H33N3O3
H donors: 1 H acceptors: 2 LogP: 4.29 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1CN1CCC(CC1)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2
InChi: 1S/C28H33N3O3/c1-34-27-9-5-2-6-20(27)19-30-14-12-22(13-15-30)31-16-10-21(11-17-31)29-25-18-26(32)23-7-3-4-8-24(23)28(25)33/h2-9,18,21-22,29H,10-17,19H2,1H3
InChiKey: GTXDMAYGPYHYSQ-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
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References
Homo sapiens	butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	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
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
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 multilocularis	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
Brugia malayi	Carboxylesterase family 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
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
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Brugia malayi	hypothetical protein	0.0028	0.0375	0.0375
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0229	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Entamoeba histolytica	cysteine protease, putative	0.0023	0.0229	0.0346
Onchocerca volvulus		0.0028	0.0375	0.0565
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0229	0.0229
Onchocerca volvulus		0.0028	0.0375	0.0565
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0229	0.0229
Plasmodium vivax	S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative	0.0234	0.6627	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0229	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0023	0.0229	0.0229
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0375	0.0375
Echinococcus granulosus	acetylcholinesterase	0.0164	0.45	0.45
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.45	0.4371
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0375	0.0149
Mycobacterium tuberculosis	Diaminopimelate decarboxylase LysA (DAP decarboxylase)	0.0234	0.6627	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346
Onchocerca volvulus		0.0028	0.0375	0.0565
Trypanosoma cruzi	cruzipain precursor, putative	0.0023	0.0229	1
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.45	0.45
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0375	0.0375
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0229	0.0346
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0234	0.6627	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0375	0.0149
Loa Loa (eye worm)	fibroinase	0.0023	0.0229	0.0229
Onchocerca volvulus		0.0023	0.0229	0.0346
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.45	0.45
Trypanosoma brucei	ornithine decarboxylase	0.0234	0.6627	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346
Mycobacterium leprae	PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE)	0.009	0.2272	0.5
Plasmodium falciparum	S-adenosylmethionine decarboxylase/ornithine decarboxylase	0.0234	0.6627	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0229	0.0229
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0375	0.0375
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0375	0.0565
Brugia malayi	Carboxylesterase family protein	0.0028	0.0375	0.0375
Loa Loa (eye worm)	ctsf protein	0.0023	0.0229	0.0229
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0229	0.0229
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0345	1	1
Loa Loa (eye worm)	pyridoxal-dependent decarboxylase	0.0234	0.6627	0.6627
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0375	0.0375
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0084	0.2069	0.3121
Loa Loa (eye worm)	carboxylesterase	0.0164	0.45	0.45
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0375	0.0375
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.45	0.4371
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0375	0.0375
Onchocerca volvulus		0.0234	0.6627	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0375	0.0375
Onchocerca volvulus		0.0028	0.0375	0.0565
Echinococcus granulosus	cathepsin l1	0.0023	0.0229	0.0229
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0229	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.45	0.45
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0023	0.0229	0.0229
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0229	0.0229
Echinococcus granulosus	neuroligin	0.0028	0.0375	0.0375
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0229	1
Echinococcus granulosus	acetylcholinesterase	0.0164	0.45	0.45
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0229	0.0229
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0375	0.0375
Onchocerca volvulus		0.0023	0.0229	0.0346
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.0229	0.0346
Onchocerca volvulus		0.0028	0.0375	0.0565
Mycobacterium ulcerans	diaminopimelate decarboxylase LysA	0.0234	0.6627	1
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0234	0.6627	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Brugia malayi	Carboxylesterase family protein	0.0028	0.0375	0.0375
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.0229	0.0346
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0375	0.0565
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Giardia lamblia	Ornithine decarboxylase	0.0234	0.6627	0.5
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0229	0.0229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.0229	0.0346
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0345	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0229	0.0346
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0345	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0023	0.0229	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0375	0.0375
Onchocerca volvulus		0.0023	0.0229	0.0346
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0345	1	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0375	0.0375
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Onchocerca volvulus		0.0023	0.0229	0.0346
Onchocerca volvulus		0.0023	0.0229	0.0346
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.45	0.45
Trichomonas vaginalis	diaminopimelate decarboxylase, putative	0.0234	0.6627	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0229	0.0229
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0375	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0375	0.0375
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.0229	0.0346
Trichomonas vaginalis	diaminopimelate decarboxylase, putative	0.0234	0.6627	1
Brugia malayi	Carboxylesterase family protein	0.0164	0.45	0.45
Loa Loa (eye worm)	hypothetical protein	0.0164	0.45	0.45
Onchocerca volvulus		0.0023	0.0229	0.0346
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0375	0.0375
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Brugia malayi	Carboxylesterase family protein	0.0164	0.45	0.45
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0375	0.0375
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0375	0.0375
Brugia malayi	Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein	0.0234	0.6627	0.6627
Trichomonas vaginalis	pyridoxal-dependent decarboxylase, putative	0.0234	0.6627	1
Schistosoma mansoni	gliotactin	0.0028	0.0375	0.0375
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346
Onchocerca volvulus		0.0023	0.0229	0.0346
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0375	0.0375
Leishmania major	ornithine decarboxylase, putative	0.0234	0.6627	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.0229	0.0229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0023	0.0229	0.0229
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0229	0.0229
Trichomonas vaginalis	conserved hypothetical protein	0.009	0.2272	0.3428
Brugia malayi	Carboxylesterase family protein	0.0028	0.0375	0.0375
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.45	0.4371
Toxoplasma gondii	diaminopimelate decarboxylase	0.0234	0.6627	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0229	0.0346
Entamoeba histolytica	ornithine decarboxylase, putative	0.0234	0.6627	1
Onchocerca volvulus	Cathepsin F homolog	0.0023	0.0229	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0375	0.0375
Echinococcus multilocularis	neuroligin	0.0028	0.0375	0.0149
Loa Loa (eye worm)	cysteine protease	0.0023	0.0229	0.0229
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0229	0.0346

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3160 nM	Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method	ChEMBL.	22054058
IC50 (binding)	= 17200 nM	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method	ChEMBL.	22054058
Inhibition (binding)		Inhibition of recombinant BACE1 expressed in baculovirus system using panvera peptide as substrate at 3 uM after 60 mins by spectrofluorometric analysis	ChEMBL.	22054058
Inhibition (binding)		Inhibition of human recombinant AChE-induced amyloid beta 40 aggregation assessed as fibril formation at 100 uM after 24 hrs by thioflavin T-based fluorometric assay	ChEMBL.	22054058

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: CHEMBL1940618

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 1592538