TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.486 | Formula: C19H25N3OS
H donors: 2 H acceptors: 2 LogP: 3.85 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: SCCC(=O)NCCCNc1c2CCCCc2nc2c1cccc2
InChi: 1S/C19H25N3OS/c23-18(10-13-24)20-11-5-12-21-19-14-6-1-3-8-16(14)22-17-9-4-2-7-15(17)19/h1,3,6,8,24H,2,4-5,7,9-13H2,(H,20,23)(H,21,22)
InChiKey: IVYWWAJPFURBOQ-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
Electrophorus electricus	Acetylcholinesterase	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
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
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
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
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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)	carboxylesterase	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

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		Cholinesterase	574 aa	578 aa	25.3 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
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 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	DNA polymerase kappa, putative	0.0019	0	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.0912	0.0912
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0823	0.0823
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.4679	0.4679
Echinococcus granulosus	neuroligin	0.0028	0.0289	0.0289
Schistosoma mansoni	gliotactin	0.0028	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0289	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0289	0.0424
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0289	0.0289
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.4679	0.6857
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0289	0.0424
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0289	0.0289
Brugia malayi	hypothetical protein	0.0028	0.0289	0.0424
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0289	0.0289
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.4679	0.4679
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0289	0.0289
Brugia malayi	Carboxylesterase family protein	0.0028	0.0289	0.0424
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.6823	0.6823
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4679	0.4679
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0289	0.0289
Brugia malayi	Carboxylesterase family protein	0.0028	0.0289	0.0424
Loa Loa (eye worm)	carboxylesterase	0.0164	0.4679	0.6857
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0289	0.0289
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0823	0.1206
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0289	0.0289
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0289	0.0289
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0912	0.0912
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Brugia malayi	Muscleblind-like protein	0.0145	0.4088	0.5992
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0289	0.0424
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0912	0.1336
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0289	0.0424
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0289	1
Brugia malayi	hypothetical protein	0.0119	0.3225	0.4727
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0164	0.4679	0.6857
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0823	0.0823
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0289	0.0424
Brugia malayi	hypothetical protein	0.023	0.6823	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Onchocerca volvulus	Huntingtin homolog	0.0119	0.3225	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0289	0.0289
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Leishmania major	DNA polymerase eta, putative	0.0019	0	0.5
Echinococcus multilocularis	muscleblind protein	0.0145	0.4088	0.4088
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.4679	0.4679
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0289	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0289	0.0424
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0289	0.0289
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0289	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4679	0.6857
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4679	0.4679
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0823	0.0823
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0823	0.1206
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0289	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0289	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0823	0.0823
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0823	0.0823
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4679	0.4679
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.6823	0.6823
Schistosoma mansoni	hypothetical protein	0.0329	1	1
Trypanosoma brucei	unspecified product	0.0019	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Echinococcus multilocularis	geminin	0.0329	1	1
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0289	0.0424
Onchocerca volvulus	Huntingtin homolog	0.0119	0.3225	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0289	0.0424
Schistosoma mansoni	hypothetical protein	0.0329	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0289	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0119	0.3225	0.4727
Loa Loa (eye worm)	hypothetical protein	0.0145	0.4088	0.5992
Echinococcus multilocularis	neuroligin	0.0028	0.0289	0.0289
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0823	0.0823
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.023	0.6823	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Echinococcus granulosus	muscleblind protein	0.0145	0.4088	0.4088
Loa Loa (eye worm)	hypothetical protein	0.0145	0.4088	0.5992
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0028	0.0289	0.0424
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4679	0.6857
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0289	0.0424
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0289	0.0289
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0289	0.0289
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4679	0.4679
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0823	0.0823
Brugia malayi	Carboxylesterase family protein	0.0164	0.4679	0.6857
Onchocerca volvulus		0.0047	0.0912	0.212
Loa Loa (eye worm)	hypothetical protein	0.0119	0.3225	0.4727
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.4088	0.4088

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 45.9 %	Neuroprotective activity in human SH-SY5Y cells assessed as protection against H2O2-induced oxidative stress at 1 uM incubated for 1 hr prior to H2O2-challenge measured after 12 hrs by MTT assay	ChEMBL.	22420827
IC50 (binding)	= 5.22	Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay	ChEMBL.	22420827
IC50 (binding)	= 6.74	Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay	ChEMBL.	22420827

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: CHEMBL2036259

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1667862