TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.601 | Formula: C30H33N3O3
H donors: 2 H acceptors: 3 LogP: 7.09 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cc2ccccc2oc1=O)NCCCCCCCNc1c2CCCCc2nc2c1cccc2
InChi: 1S/C30H33N3O3/c34-29(24-20-21-12-4-9-17-27(21)36-30(24)35)32-19-11-3-1-2-10-18-31-28-22-13-5-7-15-25(22)33-26-16-8-6-14-23(26)28/h4-5,7,9,12-13,15,17,20H,1-3,6,8,10-11,14,16,18-19H2,(H,31,33)(H,32,34)
InChiKey: KJVDTZKPWSENAO-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	butyrylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	acetylcholinesterase (Yt blood group)	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
Loa Loa (eye worm)	carboxylesterase	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
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
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
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
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

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 (Yt blood group)	614 aa	510 aa	26.5 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	geminin	0.0168	0.4314	1
Echinococcus granulosus	protein kinase c epsilon type	0.0034	0.0541	0.1255
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.4203	0.9741
Brugia malayi	Carboxylesterase family protein	0.0028	0.0368	0.0241
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0245	0.5744
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0368	0.0472
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0681	0.0873
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0368	0.0853
Brugia malayi	Carboxylesterase family protein	0.0028	0.0368	0.0241
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0245	0.5744
Schistosoma mansoni	serine/threonine protein kinase	0.0034	0.0541	0.1255
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0368	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0019	0.013	0.0167
Schistosoma mansoni	atypical protein kinase C	0.0033	0.0506	0.1174
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4203	0.5393
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0245	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1789	0.2296
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0019	0.013	0.0301
Schistosoma mansoni	serine/threonine kinase	0.0019	0.013	0.0301
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0079	0.0849
Onchocerca volvulus		0.0028	0.0368	0.1079
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0368	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0245	1
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0019	0.013	0.0167
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0245	0.5744
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0368	0.0853
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0019	0.013	0.0301
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0245	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0472
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0472
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0019	0.013	0.0301
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0245	0.5744
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0368	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0245	0.5744
Echinococcus granulosus	protein kinase C gamma type	0.0059	0.1257	0.2913
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Echinococcus multilocularis	RNA directed DNA polymerase	0.0039	0.0681	0.1578
Echinococcus granulosus	serine:threonine protein kinase N2	0.0019	0.013	0.0301
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0368	0.0853
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0019	0.013	0.0167
Echinococcus granulosus	protein kinase c iota type	0.0033	0.0506	0.1174
Echinococcus granulosus	neuroligin	0.0028	0.0368	0.0853
Onchocerca volvulus		0.0028	0.0368	0.1079
Schistosoma mansoni	hypothetical protein	0.0168	0.4314	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4203	0.9741
Loa Loa (eye worm)	hypothetical protein	0.0149	0.3788	0.4861
Onchocerca volvulus		0.0028	0.0368	0.1079
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0368	0.0853
Brugia malayi	Carboxylesterase family protein	0.0028	0.0368	0.0241
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4203	0.9741
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0245	0.5744
Brugia malayi	Carboxylesterase family protein	0.0164	0.4203	0.4126
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0472
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.013	0.0301
Echinococcus multilocularis	protein kinase c epsilon type	0.0034	0.0541	0.1255
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0019	0.013	0.0167
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0034	0.0541	0.0695
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.013	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0472
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0079	0.0102
Schistosoma mansoni	alzheimer's disease beta-amyloid related	0.0135	0.3385	0.7846
Onchocerca volvulus		0.0136	0.3411	1
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.4203	0.9741
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0368	0.0853
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0368	0.0472
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1057	0.1357
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0368	0.0853
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4203	0.9741
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0079	0.0102
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0019	0.013	0.0301
Schistosoma mansoni	gliotactin	0.0028	0.0368	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0136	0.3411	0.4377
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0245	0.6105
Echinococcus granulosus	Protein kinase C brain isozyme	0.0073	0.1633	0.3786
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0245	0.5744
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0245	0.0315
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.2918	0.3744
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0368	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0368	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0472
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0368	1
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0368	0.0853
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.013	0.0301
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0245	0.0117
Onchocerca volvulus		0.0023	0.0245	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0155	0.3952	0.5072
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0245	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0019	0.013	0.0301
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0041	0.0735	0.0944
Schistosoma mansoni	serine/threonine protein kinase	0.0073	0.1633	0.3786
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0019	0.013	0.0167
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0079	0.5
Loa Loa (eye worm)	hypothetical protein	0.0156	0.3996	0.5128
Brugia malayi	Protein kinase c protein 2	0.0054	0.1112	0.0995
Loa Loa (eye worm)	hypothetical protein	0.0291	0.7793	1
Toxoplasma gondii	AGC kinase	0.0019	0.013	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0245	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0245	0.0117
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0245	1
Brugia malayi	protein kinase C II.	0.0034	0.0541	0.0417
Echinococcus granulosus	NDR protein kinase	0.0019	0.013	0.0301
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0019	0.013	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0368	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.4203	0.5393
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0368	0.0853
Onchocerca volvulus		0.0028	0.0368	0.1079
Echinococcus multilocularis	protein kinase c iota type	0.0033	0.0506	0.1174
Brugia malayi	Carboxylesterase family protein	0.0164	0.4203	0.4126
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0019	0.013	0.0301
Brugia malayi	hypothetical protein	0.0028	0.0368	0.0241
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0245	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0079	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4203	0.5393
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.2918	0.3744
Loa Loa (eye worm)	hypothetical protein	0.0136	0.3411	0.4377
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0079	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0136	0.3411	0.4377
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0073	0.1633	0.3786
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0079	0.5
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0019	0.013	0.0301
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0245	0.6105
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0245	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0245	0.5744
Brugia malayi	MH2 domain containing protein	0.0118	0.2918	0.2825
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.013	0.0301
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Trichomonas vaginalis	AGC family protein kinase	0.0019	0.013	0.0774
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0019	0.013	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0472
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0019	0.013	0.0301
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0368	0.0853
Onchocerca volvulus		0.0028	0.0368	0.1079
Brugia malayi	Carboxylesterase family protein	0.0028	0.0368	0.0241
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0368	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0079	0.0102
Schistosoma mansoni	serine/threonine protein kinase	0.0073	0.1633	0.3786
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0019	0.013	0.0301
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.4203	0.9741
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0039	0.0681	0.1578
Echinococcus multilocularis	serine threonine protein kinase	0.0059	0.1257	0.2913
Loa Loa (eye worm)	carboxylesterase	0.0164	0.4203	0.5393
Schistosoma mansoni	hypothetical protein	0.0168	0.4314	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0245	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0368	0.0853
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0079	0.5
Echinococcus multilocularis	geminin	0.0168	0.4314	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0019	0.013	0.0167
Echinococcus multilocularis	neuroligin	0.0028	0.0368	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0472
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0245	0.0315
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0245	0.0117
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4203	0.9741
Echinococcus granulosus	RNA directed DNA polymerase	0.0039	0.0681	0.1578

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 20 nM	Inhibition of human BChE assessed as acetylthiocholine hydrolysis	ChEMBL.	25088549
Ki (binding)	= 42.2 nM	Inhibition of human AChE assessed as acetylthiocholine hydrolysis	ChEMBL.	25088549

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: CHEMBL3326710

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 925300