TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 336.257 | Formula: C14H23Cl2N3O2
H donors: 2 H acceptors: 1 LogP: 2.88 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NCCC1CNc2c1c(ccc2)OC(=O)N(CC)C.Cl.Cl
InChi: 1S/C14H21N3O2.2ClH/c1-3-17(2)14(18)19-12-6-4-5-11-13(12)10(7-8-15)9-16-11;;/h4-6,10,16H,3,7-9,15H2,1-2H3;2*1H
InChiKey: HXCNBQIDVPCYMI-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
Equus caballus	Butyrylcholinesterase	Starlite/ChEMBL	References
Bos taurus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	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
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 granulosus	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
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
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
Brugia malayi	Carboxylesterase family 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	gliotactin	Butyrylcholinesterase	602 aa	587 aa	28.1 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	565 aa	26.0 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	491 aa	26.7 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	613 aa	564 aa	30.3 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	613 aa	534 aa	23.2 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	613 aa	511 aa	39.9 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	613 aa	572 aa	41.6 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	561 aa	24.6 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	569 aa	31.3 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	552 aa	31.3 %
Echinococcus granulosus	neuroligin	Butyrylcholinesterase	602 aa	492 aa	24.2 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	613 aa	26.8 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	613 aa	601 aa	23.6 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	613 aa	627 aa	34.0 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	613 aa	627 aa	33.8 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	613 aa	527 aa	32.3 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	573 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Pre-SET motif family protein	0.0173	0.6733	0.6697
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.005	0.1255	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0065	0.1905	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.1255	0.3796
Echinococcus multilocularis	neutral alpha glucosidase AB	0.003	0.0342	0.0237
Echinococcus multilocularis	acetylcholinesterase	0.0246	1	1
Plasmodium vivax	SET domain protein, putative	0.0025	0.0108	0.0568
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0699	0.0597
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0858	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0858	0.0758
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0065	0.1905	1
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.0342	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0065	0.1905	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.1255	0.3796
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0038	0.0699	0.0636
Schistosoma mansoni	alpha glucosidase	0.003	0.0342	0.0237
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0858	0.0758
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0041	0.0858	0.0758
Brugia malayi	hypothetical protein	0.0041	0.0858	0.0758
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.0342	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0699	0.0597
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0173	0.6733	0.6697
Brugia malayi	Carboxylesterase family protein	0.0041	0.0858	0.0758
Schistosoma mansoni	survival motor neuron protein	0.0037	0.0665	0.0563
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.003	0.0342	0.0237
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0025	0.0108	0.0568
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0038	0.0699	0.0597
Schistosoma mansoni	peptidase Clp (S14 family)	0.0065	0.1905	0.1816
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0069	0.2068	1
Onchocerca volvulus		0.0041	0.0858	0.0974
Echinococcus multilocularis	para nitrobenzyl esterase	0.0041	0.0858	0.0758
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0043	0.0904	0.1156
Schistosoma mansoni	aldehyde dehydrogenase	0.005	0.1255	0.116
Trypanosoma brucei	glucosidase, putative	0.003	0.0342	0.5
Echinococcus granulosus	acetylcholinesterase	0.0246	1	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0665	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0858	0.0758
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0069	0.2068	1
Echinococcus multilocularis	acetylcholinesterase	0.0246	1	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0065	0.1905	1
Echinococcus granulosus	acetylcholinesterase	0.0246	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0041	0.0858	0.0796
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0065	0.1905	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.003	0.0342	0.0237
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0041	0.0858	0.0691
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0038	0.0699	0.0597
Onchocerca volvulus		0.0041	0.0858	0.0974
Schistosoma mansoni	alpha-glucosidase	0.0116	0.421	0.4147
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0065	0.1905	0.5
Loa Loa (eye worm)	carboxylesterase	0.0041	0.0858	0.0758
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0041	0.0858	0.0758
Echinococcus granulosus	para nitrobenzyl esterase	0.0041	0.0858	0.0796
Brugia malayi	Carboxylesterase family protein	0.0041	0.0858	0.0758
Onchocerca volvulus		0.0041	0.0858	0.0974
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0065	0.1905	1
Onchocerca volvulus		0.0041	0.0858	0.0974
Onchocerca volvulus		0.0041	0.0858	0.0974
Loa Loa (eye worm)	hypothetical protein	0.0246	1	1
Loa Loa (eye worm)	hypothetical protein	0.0246	1	1
Echinococcus multilocularis	neuroligin	0.0041	0.0858	0.0758
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0041	0.0858	0.0758
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0043	0.0904	0.4744
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0065	0.1905	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.1255	0.3796
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0858	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0858	0.0758
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0038	0.0699	0.0636
Trichomonas vaginalis	set domain proteins, putative	0.0196	0.7801	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0182	0.7168	0.7137
Echinococcus granulosus	neutral alpha glucosidase AB	0.003	0.0342	0.0277
Schistosoma mansoni	gliotactin	0.0041	0.0858	0.0758
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0135	0.5053	0.4999
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0038	0.0699	0.0597
Brugia malayi	Probable ClpP-like protease	0.0065	0.1905	0.1816
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.003	0.0342	0.1797
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0065	0.1905	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2068	0.1981
Echinococcus granulosus	histone lysine methyltransferase setb	0.0025	0.0108	0.0041
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.005	0.1255	0.116
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0043	0.0904	0.0804
Brugia malayi	Carboxylesterase family protein	0.0041	0.0858	0.0758
Echinococcus granulosus	peptidase Clp S14 family	0.0043	0.0904	0.0842
Schistosoma mansoni	BC026374 protein (S09 family)	0.0041	0.0858	0.0758
Schistosoma mansoni	acetylcholinesterase	0.0041	0.0858	0.0758
Schistosoma mansoni	alpha-glucosidase	0.0116	0.421	0.4147
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0135	0.5053	0.4999
Loa Loa (eye worm)	carboxylesterase	0.0246	1	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0065	0.1905	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0065	0.1905	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0065	0.1905	0.185
Loa Loa (eye worm)	hypothetical protein	0.0182	0.7168	0.7137
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0246	1	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0037	0.0665	0.0563
Trichomonas vaginalis	spcc417.12 protein, putative	0.0041	0.0858	0.0691
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1905	0.1816
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0858	0.0758
Echinococcus granulosus	survival motor neuron protein 1	0.0182	0.7168	0.7149
Brugia malayi	hypothetical protein	0.0182	0.7168	0.7137
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0038	0.0699	0.0597
Onchocerca volvulus		0.0037	0.0665	0.0724
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0858	0.0758
Echinococcus granulosus	neuroligin	0.0041	0.0858	0.0796
Echinococcus granulosus	BC026374 protein S09 family	0.0041	0.0858	0.0796
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0065	0.1905	0.1816
Loa Loa (eye worm)	carboxylesterase	0.0041	0.0858	0.0758
Echinococcus multilocularis	carboxylesterase 5A	0.0246	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.005	0.1255	0.1196
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0858	0.0758
Brugia malayi	Carboxylesterase family protein	0.0041	0.0858	0.0758
Toxoplasma gondii	aldehyde dehydrogenase	0.005	0.1255	0.659
Schistosoma mansoni	aldehyde dehydrogenase	0.005	0.1255	0.116
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0043	0.0904	0.1156
Brugia malayi	Carboxylesterase family protein	0.0246	1	1
Onchocerca volvulus		0.0196	0.7801	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0858	0.0758
Echinococcus granulosus	carboxylesterase 5A	0.0246	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0699	0.0597
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0135	0.5053	0.4999
Loa Loa (eye worm)	acetylcholinesterase 1	0.0246	1	1
Onchocerca volvulus		0.0078	0.25	0.311
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0135	0.5053	0.4999
Echinococcus granulosus	lysosomal alpha glucosidase	0.0135	0.5053	0.502
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.005	0.1255	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Inhibition of equine BuChE after 120 mins by Ellman's method	ChEMBL.	23151013
IC50 (binding)	= 0.2 uM	Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method	ChEMBL.	24731278
IC50 (binding)	= 0.4 uM	Inhibition of bovine AChE after 120 mins by Ellman's method	ChEMBL.	23151013
IC50 (binding)	= 0.4 uM	Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method	ChEMBL.	24731278

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: CHEMBL3217012

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1865489