TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.469 | Formula: C19H22N4O2S
H donors: 1 H acceptors: 3 LogP: 4.81 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCS/C(=N\O)/c1onc(n1)c1cccc2c1cccc2)CC
InChi: 1S/C19H22N4O2S/c1-3-23(4-2)12-13-26-19(21-24)18-20-17(22-25-18)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,24H,3-4,12-13H2,1-2H3/b21-19-
InChiKey: SIQPHTVCNYKRND-VZCXRCSSSA-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus granulosus	carboxylesterase 5A	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
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	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 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
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
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
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Onchocerca volvulus	Dual oxidase homolog	0.025	0.5	0.5
Onchocerca volvulus		0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.025	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Onchocerca volvulus		0.025	0.5	0.5
Brugia malayi	Peroxidasin	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.025	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.025	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.025	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.025	0.5	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.025	0.5	0.5
Onchocerca volvulus		0.025	0.5	0.5
Brugia malayi	Blistered cuticle protein 3	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Echinococcus multilocularis	peroxidasin	0.025	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.025	0.5	0.5
Schistosoma mansoni	peroxidasin	0.025	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.025	0.5	0.5
Echinococcus granulosus	peroxidasin	0.025	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.025	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.5	0.5
Schistosoma mansoni	peroxidasin	0.025	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.025	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0013 mM	In vitro reversible inhibition of eel acetylcholinesterase.	ChEMBL.	3783578
IC50 (binding)	= 0.0013 mM	In vitro reversible inhibition of eel acetylcholinesterase.	ChEMBL.	3783578
kHOX (functional)	= 38.2 M-1 min-1	In vitro rate of EPMP-inhibited acetylcholinesterase reactivation, by the protonated (oxime) form.	ChEMBL.	3783578
kHOX (functional)	= 38.2 M-1 min-1	In vitro rate of EPMP-inhibited acetylcholinesterase reactivation, by the protonated (oxime) form.	ChEMBL.	3783578
KOX (functional)	= 41.2 M-1 min-1	In vitro rate of EPMP-inhibited acetylcholinesterase reactivation by anionic (oximate) form.	ChEMBL.	3783578
KOX (functional)	= 41.2 M-1 min-1	In vitro rate of EPMP-inhibited acetylcholinesterase reactivation by anionic (oximate) form.	ChEMBL.	3783578
logD	= 2.92	Compound was tested for the ratio of octanol / buffer partition coefficient for 0.1M, pH 7.6 phosphate buffer	ChEMBL.	3783578
pKa	= 6.5	Compound as tested for the hydroxyimine methyl acid dissociation constant (pKa)	ChEMBL.	3783578

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: CHEMBL302946

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 114380