TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 541.745 | Formula: C30H43N3O4S
H donors: 2 H acceptors: 3 LogP: 5.74 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCOC(=O)[C@@H](NC(=O)c1cccs1)CCC(=O)NCCC1CCN(CC1)Cc1ccccc1
InChi: 1S/C30H43N3O4S/c1-2-3-4-8-21-37-30(36)26(32-29(35)27-12-9-22-38-27)13-14-28(34)31-18-15-24-16-19-33(20-17-24)23-25-10-6-5-7-11-25/h5-7,9-12,22,24,26H,2-4,8,13-21,23H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
InChiKey: OCZMNYKUZZMGJF-SANMLTNESA-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
Bos taurus	Acetylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	acetylcholinesterase (Yt blood group)	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 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
Loa Loa (eye worm)	carboxylesterase	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 mansoni	family S9 non-peptidase homologue (S09 family)	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
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
Loa Loa (eye worm)	hypothetical 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 multilocularis	acetylcholinesterase	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	613 aa	627 aa	33.8 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	613 aa	534 aa	23.2 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	552 aa	31.3 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	565 aa	26.0 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	613 aa	601 aa	23.6 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	613 aa	564 aa	30.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	573 aa	26.5 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	491 aa	26.7 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	613 aa	26.8 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	569 aa	31.3 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	613 aa	511 aa	39.9 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	613 aa	572 aa	41.6 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	613 aa	627 aa	34.0 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	613 aa	527 aa	32.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	561 aa	24.6 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0796	0.1146
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0072	0.1182	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0072	0.1182	0.1702
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.1182	1
Schistosoma mansoni	hypothetical protein	0.0169	0.3366	0.4846
Loa Loa (eye worm)	hypothetical protein	0.0327	0.6946	1
Mycobacterium tuberculosis	Probable hydrolase	0.0072	0.1182	0.1182
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0796	0.1146
Echinococcus granulosus	para nitrobenzyl esterase	0.0055	0.0796	0.1146
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.243	0.3498
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.1182	0.1702
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.1698	0.2445
Mycobacterium tuberculosis	Probable esterase LipL	0.0072	0.1182	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1182	0.1702
Echinococcus granulosus	carboxylesterase 5A	0.0327	0.6946	1
Echinococcus granulosus	acetylcholinesterase	0.0327	0.6946	1
Echinococcus multilocularis	acetylcholinesterase	0.0327	0.6946	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.1698	0.2445
Trypanosoma brucei	hypothetical protein, conserved	0.0072	0.1182	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.1698	0.2445
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.1182	1
Brugia malayi	Carboxylesterase family protein	0.0055	0.0796	0.1146
Schistosoma mansoni	acetylcholinesterase	0.0055	0.0796	0.1146
Schistosoma mansoni	BC026374 protein (S09 family)	0.0055	0.0796	0.1146
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0055	0.0796	0.1146
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0796	0.1146
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0055	0.0796	0.1146
Brugia malayi	Carboxylesterase family protein	0.0055	0.0796	0.1146
Mycobacterium ulcerans	carboxylesterase, LipT	0.0055	0.0796	0.6735
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.1698	0.2445
Echinococcus granulosus	acetylcholinesterase	0.0327	0.6946	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0055	0.0796	0.1146
Toxoplasma gondii	ABC1 family protein	0.0072	0.1182	1
Onchocerca volvulus		0.0072	0.1182	1
Mycobacterium tuberculosis	Conserved protein	0.0072	0.1182	0.1182
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.1182	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0055	0.0796	0.1146
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.1182	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.1698	0.2445
Echinococcus granulosus	BC026374 protein S09 family	0.0055	0.0796	0.1146
Echinococcus granulosus	beta LACTamase domain containing family member	0.0072	0.1182	0.1702
Echinococcus multilocularis	carboxylesterase 5A	0.0327	0.6946	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.1698	0.2445
Trichomonas vaginalis	spcc417.12 protein, putative	0.0055	0.0796	0.6735
Mycobacterium ulcerans	hypothetical protein	0.0072	0.1182	1
Echinococcus multilocularis	neuroligin	0.0055	0.0796	0.1146
Loa Loa (eye worm)	hypothetical protein	0.016	0.3154	0.4541
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0072	0.1182	0.1182
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.1698	0.2445
Loa Loa (eye worm)	carboxylesterase	0.0055	0.0796	0.1146
Brugia malayi	hypothetical protein	0.0055	0.0796	0.1146
Brugia malayi	Muscleblind-like protein	0.016	0.3154	0.4541
Brugia malayi	beta-lactamase family protein	0.0072	0.1182	0.1702
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0796	0.1146
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0796	0.1146
Echinococcus multilocularis	muscleblind protein	0.016	0.3154	0.4541
Brugia malayi	Carboxylesterase family protein	0.0055	0.0796	0.1146
Brugia malayi	Carboxylesterase family protein	0.0055	0.0796	0.1146
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1182	0.1702
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.243	0.3498
Mycobacterium tuberculosis	Probable lipase LipD	0.0072	0.1182	0.1182
Echinococcus multilocularis	geminin	0.0169	0.3366	0.4846
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0	0.5
Echinococcus granulosus	neuroligin	0.0055	0.0796	0.1146
Brugia malayi	beta-lactamase	0.0072	0.1182	0.1702
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0055	0.0796	0.0796
Onchocerca volvulus		0.0072	0.1182	1
Plasmodium vivax	hypothetical protein, conserved	0.0072	0.1182	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0327	0.6946	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0072	0.1182	0.1702
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0072	0.1182	0.1702
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.016	0.3154	0.4541
Echinococcus multilocularis	acetylcholinesterase	0.0327	0.6946	1
Brugia malayi	MH2 domain containing protein	0.0128	0.243	0.3498
Brugia malayi	Carboxylesterase family protein	0.0327	0.6946	1
Echinococcus granulosus	muscleblind protein	0.016	0.3154	0.4541
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0055	0.0796	0.6735
Loa Loa (eye worm)	carboxylesterase	0.0055	0.0796	0.1146
Mycobacterium leprae	conserved hypothetical protein	0.0072	0.1182	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0055	0.0796	0.1146
Onchocerca volvulus		0.0072	0.1182	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0055	0.0796	0.0796
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.1182	1
Loa Loa (eye worm)	hypothetical protein	0.0327	0.6946	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0072	0.1182	1
Echinococcus granulosus	geminin	0.0169	0.3366	0.4846
Loa Loa (eye worm)	beta-lactamase	0.0072	0.1182	0.1702
Trichomonas vaginalis	esterase, putative	0.0072	0.1182	1
Brugia malayi	beta-lactamase family protein	0.0072	0.1182	0.1702
Schistosoma mansoni	gliotactin	0.0055	0.0796	0.1146
Brugia malayi	Carboxylesterase family protein	0.0327	0.6946	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.1698	0.2445
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.1182	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0796	0.1146
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.1698	0.2445
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1182	0.1702
Leishmania major	hypothetical protein, conserved	0.0072	0.1182	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0796	0.1146
Echinococcus multilocularis	muscleblind protein 1	0.016	0.3154	0.4541
Mycobacterium tuberculosis	Probable lipase LipE	0.0072	0.1182	0.1182
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0055	0.0796	0.0796
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0072	0.1182	0.1182
Mycobacterium tuberculosis	Conserved protein	0.0072	0.1182	0.1182
Mycobacterium ulcerans	lipase LipD	0.0072	0.1182	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1182	0.1702
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0796	0.1146
Loa Loa (eye worm)	acetylcholinesterase 1	0.0327	0.6946	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.1182	1
Loa Loa (eye worm)	carboxylesterase	0.0327	0.6946	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0796	0.1146
Mycobacterium ulcerans	beta-lactamase	0.0072	0.1182	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0796	0.1146
Mycobacterium tuberculosis	Conserved protein	0.0072	0.1182	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1182	0.1702
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.1182	0.1702
Schistosoma mansoni	hypothetical protein	0.0169	0.3366	0.4846
Mycobacterium leprae	Probable lipase LipE	0.0072	0.1182	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0072	0.1182	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1182	0.1702

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0 %	Neuroprotective activity against human SH-SY5Y cells assessed as cytoprotection at 0.1 uM coincubated with rotenone/oligomycin A measured after 24 hrs	ChEMBL.	19856923
Activity (functional)	= 0 %	Neuroprotective activity against human SH-SY5Y cells assessed as cytoprotection at 0.3 uM coincubated with rotenone/oligomycin A measured after 24 hrs	ChEMBL.	19856923
Activity (functional)	= 7 %	Neuroprotective activity against human SH-SY5Y cells assessed as cytoprotection at 1 uM coincubated with rotenone/oligomycin A measured after 24 hrs	ChEMBL.	19856923
Activity (binding)	= 7.5 %	Displacement of propidium iodide from AChE peripheral anionic site at 0.3 uM	ChEMBL.	19856923
Activity (binding)	= 10.3 %	Displacement of propidium iodide from AChE peripheral anionic site at 1 uM	ChEMBL.	19856923
Activity (binding)	= 15 %	Displacement of propidium iodide from AChE peripheral anionic site at 3 uM	ChEMBL.	19856923
Activity (functional)	= 22.3 %	Neuroprotective activity against rotenone/oligomycin A-treated human SH-SY5Y cells assessed as cytoprotection at 1 uM pretreated 24 hrs before rotenone/oligomycin A challenge	ChEMBL.	19856923
Activity (functional)	= 27.1 %	Neuroprotective activity against rotenone/oligomycin A-treated human SH-SY5Y cells assessed as cytoprotection at 0.3 uM pretreated 24 hrs before rotenone/oligomycin A challenge	ChEMBL.	19856923
Activity (functional)	= 31.8 %	Neuroprotective activity against human SH-SY5Y cells assessed as protection reduction in H2O2-induced LDH release at 30 uM after 24 hrs	ChEMBL.	19856923
Activity (functional)	= 48.9 %	Neuroprotective activity against rotenone/oligomycin A-treated human SH-SY5Y cells assessed as cytoprotection at 0.1 uM pretreated 24 hrs before rotenone/oligomycin A challenge	ChEMBL.	19856923
Activity (functional)	= 55.1 %	Neuroprotective activity against human SH-SY5Y cells assessed as protection reduction in H2O2-induced LDH release at 1 uM after 24 hrs	ChEMBL.	19856923
Activity (functional)	= 64.5 %	Neuroprotective activity against human SH-SY5Y cells assessed as protection reduction in H2O2-induced LDH release at 3 uM after 24 hrs	ChEMBL.	19856923
Activity (functional)	= 73 %	Neuroprotective activity against human SH-SY5Y cells assessed as protection reduction in H2O2-induced LDH release at 10 uM after 24 hrs	ChEMBL.	19856923
Activity (functional)	= 100 %	Neuroprotective activity against H2O2-induced human SH-SY5Y cells assessed as cell viability at 30 uM after 24 hrs	ChEMBL.	19856923
IC50 (binding)	= 0.5 uM	Inhibition of human AChE in erythrocyte	ChEMBL.	19856923
IC50 (binding)	= 1 uM	Inhibition of BuChE in horse serum by Ellman method	ChEMBL.	19856923
IC50 (binding)	= 1.8 uM	Inhibition of human BuChE in serum	ChEMBL.	19856923
IC50 (binding)	= 3.5 uM	Inhibition of AChE in bovine erythrocyte by Ellman method	ChEMBL.	19856923

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: CHEMBL1080813

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 1215572