TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 578.769 | Formula: C31H42N6O3S
H donors: 2 H acceptors: 4 LogP: 4.82 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCC=C(C1)c1nsnc1OCCCOCCCC(=O)NCCCNc1c2CCCCc2nc2c1cccc2
InChi: 1S/C31H42N6O3S/c1-37-18-6-10-23(22-37)29-31(36-41-35-29)40-21-9-20-39-19-7-15-28(38)32-16-8-17-33-30-24-11-2-4-13-26(24)34-27-14-5-3-12-25(27)30/h2,4,10-11,13H,3,5-9,12,14-22H2,1H3,(H,32,38)(H,33,34)
InChiKey: JTFYAHITKTWTLJ-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
Equus caballus	Cholinesterase	Starlite/ChEMBL	References
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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	acetylcholinesterase	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 multilocularis	carboxylesterase 5A	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
Echinococcus granulosus	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
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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
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 mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
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 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.1224	0.1224
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.1224	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0165	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.9919	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.1224	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1224	0.1224
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.1224	0.5
Brugia malayi	Carboxylesterase family protein	0.0028	0.1224	0.1224
Brugia malayi	Carboxylesterase family protein	0.0164	0.9919	0.9919
Loa Loa (eye worm)	carboxylesterase	0.0164	0.9919	0.9919
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.2517	0.2517
Echinococcus multilocularis	neuroligin	0.0028	0.1224	0.1224
Schistosoma mansoni	acetylcholinesterase	0.0028	0.1224	0.1234
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2517	0.2537
Brugia malayi	Carboxylesterase family protein	0.0028	0.1224	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1224	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1224	0.1224
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.2517	0.2517
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.2517	0.2517
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1224	0.1224
Brugia malayi	Carboxylesterase family protein	0.0164	0.9919	0.9919
Echinococcus multilocularis	muscleblind protein	0.0165	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.1224	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0164	0.9919	0.9919
Onchocerca volvulus		0.0028	0.1224	0.5
Onchocerca volvulus		0.0028	0.1224	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.9919	0.9919
Loa Loa (eye worm)	hypothetical protein	0.0164	0.9919	0.9919
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.1224	0.1234
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.1224	0.5
Echinococcus granulosus	acetylcholinesterase	0.0164	0.9919	0.9919
Schistosoma mansoni	gliotactin	0.0028	0.1224	0.1234
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.1224	0.1234
Brugia malayi	Carboxylesterase family protein	0.0028	0.1224	0.1224
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.9919	0.9919
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.1224	0.1234
Echinococcus granulosus	muscleblind protein	0.0165	1	1
Brugia malayi	MH2 domain containing protein	0.0125	0.7444	0.7444
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.9919	0.9919
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2517	0.2537
Echinococcus granulosus	acetylcholinesterase	0.0164	0.9919	0.9919
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2517	0.2537
Brugia malayi	Carboxylesterase family protein	0.0028	0.1224	0.1224
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.2517	0.2517
Brugia malayi	hypothetical protein	0.0028	0.1224	0.1224
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.7444	0.7444
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.1224	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.1224	0.1234
Echinococcus multilocularis	muscleblind protein 1	0.0165	1	1
Onchocerca volvulus		0.0028	0.1224	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.1224	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.1224	0.1224
Echinococcus granulosus	neuroligin	0.0028	0.1224	0.1224
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.7444	0.7444
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1224	0.1224
Onchocerca volvulus		0.0028	0.1224	0.5
Loa Loa (eye worm)	carboxylesterase	0.0028	0.1224	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1224	0.1224
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.1224	0.1234
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.9919	0.9919
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.2517	0.2517
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.9919	0.9919
Loa Loa (eye worm)	hypothetical protein	0.0165	1	1
Loa Loa (eye worm)	carboxylesterase	0.0028	0.1224	0.1224
Onchocerca volvulus		0.0028	0.1224	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.1224	0.1224
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.1224	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.2517	0.2517
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.1224	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1224	0.1224

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.97	Inhibition of electric eel AChE by Ellman's method	ChEMBL.	20158205
IC50 (binding)	= 8	Inhibition of BChE from equine serum by Ellman's method	ChEMBL.	20158205

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: CHEMBL590055

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 1090160