TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 396.956 | Formula: C23H29ClN4
H donors: 1 H acceptors: 2 LogP: 5.23 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CN(Cc1ccccc1)CCCCCNc1ccc(nn1)c1ccccc1.Cl
InChi: 1S/C23H28N4.ClH/c1-27(19-20-11-5-2-6-12-20)18-10-4-9-17-24-23-16-15-22(25-26-23)21-13-7-3-8-14-21;/h2-3,5-8,11-16H,4,9-10,17-19H2,1H3,(H,24,26);1H
InChiKey: FATRFAFFOORVNP-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Torpedo californica	Acetylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References
Homo sapiens	butyrylcholinesterase	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
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 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
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	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
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
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	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	586 aa	602 aa	24.4 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	586 aa	551 aa	40.7 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	592 aa	28.0 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	480 aa	24.6 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	586 aa	588 aa	28.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	586 aa	571 aa	25.0 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	562 aa	25.1 %
Schistosoma mansoni	gliotactin	Acetylcholinesterase	586 aa	474 aa	31.6 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	612 aa	25.5 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	586 aa	552 aa	37.7 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	586 aa	535 aa	31.4 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	586 aa	643 aa	32.2 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	586 aa	546 aa	29.3 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	586 aa	648 aa	32.6 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	586 aa	509 aa	24.8 %
Onchocerca volvulus		Acetylcholinesterase	586 aa	564 aa	29.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	586 aa	487 aa	23.0 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Acetylcholinesterase	586 aa	577 aa	33.6 %
Echinococcus granulosus	neuroligin	Acetylcholinesterase	586 aa	493 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0048	0.0745	0.0939
Schistosoma mansoni	gliotactin	0.0048	0.0745	0.0604
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0196	0.024
Brugia malayi	Carboxylesterase family protein	0.0048	0.0745	0.0913
Echinococcus multilocularis	tar DNA binding protein	0.0129	0.3261	0.3158
Echinococcus granulosus	acetylcholinesterase	0.0287	0.8159	0.8137
Echinococcus granulosus	BC026374 protein S09 family	0.0048	0.0745	0.0636
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0266	0.752	0.9218
Brugia malayi	Carboxylesterase family protein	0.0048	0.0745	0.0913
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4672	0.5796
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0048	0.0745	0.0604
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.752	1
Trichomonas vaginalis	set domain proteins, putative	0.0233	0.6481	0.8465
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.3067	0.3759
Echinococcus multilocularis	carboxylesterase 5A	0.0287	0.8159	0.8131
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0745	0.0913
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.752	1
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0196	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0287	0.8159	1
Brugia malayi	Pre-SET motif family protein	0.0204	0.5601	0.6866
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2266	0.2777
Echinococcus multilocularis	geminin	0.0346	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0287	0.8159	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.3261	0.3158
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0745	0.0604
Brugia malayi	Carboxylesterase family protein	0.0287	0.8159	1
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0745	0.0913
Schistosoma mansoni	BC026374 protein (S09 family)	0.0048	0.0745	0.0604
Brugia malayi	RNA binding protein	0.0129	0.3261	0.3997
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.3261	0.3158
Plasmodium vivax	SET domain protein, putative	0.0029	0.015	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0745	0.0913
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0266	0.752	0.9218
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0196	0.024
Brugia malayi	hypothetical protein	0.0148	0.3858	0.4729
Echinococcus granulosus	carboxylesterase 5A	0.0287	0.8159	0.8137
Echinococcus multilocularis	acetylcholinesterase	0.0287	0.8159	0.8131
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.2266	0.2777
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4672	0.5796
Brugia malayi	MH2 domain containing protein	0.0123	0.3067	0.3759
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0048	0.0745	0.0636
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0196	0.024
Onchocerca volvulus		0.0048	0.0745	0.0939
Onchocerca volvulus		0.0048	0.0745	0.0939
Schistosoma mansoni	hypothetical protein	0.0346	1	1
Echinococcus granulosus	acetylcholinesterase	0.0287	0.8159	0.8137
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0745	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0745	0.0913
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4672	0.5796
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0	0.5
Echinococcus granulosus	tar DNA binding protein	0.0129	0.3261	0.3181
Loa Loa (eye worm)	carboxylesterase	0.0287	0.8159	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4672	0.5796
Brugia malayi	Carboxylesterase family protein	0.0287	0.8159	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.752	1
Echinococcus granulosus	GPCR family 2	0.0031	0.0196	0.008
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0048	0.0745	0.0604
Onchocerca volvulus		0.0233	0.6481	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.752	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.3261	0.3158
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.2266	0.2777
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0745	0.0913
Echinococcus multilocularis	neuroligin	0.0048	0.0745	0.0604
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.1308	0.1603
Brugia malayi	TAR-binding protein	0.0129	0.3261	0.3997
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.015	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0184	0.4965	0.6228
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.015	0.0034
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0196	0.008
Echinococcus multilocularis	acetylcholinesterase	0.0287	0.8159	0.8131
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0048	0.0745	0.0604
Trichomonas vaginalis	glucosylceramidase, putative	0.0184	0.4965	0.6228
Leishmania major	hypothetical protein, conserved	0.0024	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.3261	0.3158
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0196	0.024
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1308	0.1603
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0745	0.0913
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.2266	0.2777
Mycobacterium ulcerans	carboxylesterase, LipT	0.0048	0.0745	0.5
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0745	0.0913
Echinococcus granulosus	neuroligin	0.0048	0.0745	0.0636
Schistosoma mansoni	acetylcholinesterase	0.0048	0.0745	0.0604
Onchocerca volvulus		0.0048	0.0745	0.0939
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0048	0.0745	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0129	0.3261	0.3997
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0745	0.0604
Brugia malayi	Carboxylesterase family protein	0.0048	0.0745	0.0913
Onchocerca volvulus		0.0048	0.0745	0.0939
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.5601	0.6866
Loa Loa (eye worm)	RNA binding protein	0.0129	0.3261	0.3997
Schistosoma mansoni	hypothetical protein	0.0031	0.0196	0.0046
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0287	0.8159	0.8131
Loa Loa (eye worm)	TAR-binding protein	0.0129	0.3261	0.3997
Loa Loa (eye worm)	hypothetical protein	0.0287	0.8159	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0745	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4672	0.5796
Loa Loa (eye worm)	hypothetical protein	0.0148	0.3858	0.4729
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0129	0.3261	0.3997
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0196	0.0046
Brugia malayi	Pre-SET motif family protein	0.0029	0.015	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0745	0.0913
Echinococcus granulosus	para nitrobenzyl esterase	0.0048	0.0745	0.0636
Schistosoma mansoni	hypothetical protein	0.0031	0.0196	0.0046
Onchocerca volvulus	Glucosylceramidase homolog	0.0175	0.4672	0.7143
Schistosoma mansoni	hypothetical protein	0.0346	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0196	0.008
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0745	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0745	0.0604
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.752	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.3261	0.3158
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4672	0.5796
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.3067	0.3759
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0196	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0029	0.015	0.0184
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0	0.5
Schistosoma mansoni	hypothetical protein	0.0031	0.0196	0.0046
Onchocerca volvulus		0.0148	0.3858	0.5857
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4672	0.5796
Brugia malayi	Carboxylesterase family protein	0.0048	0.0745	0.0913
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.752	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0048	0.0745	0.0604
Schistosoma mansoni	hypothetical protein	0.0031	0.0196	0.0046
Schistosoma mansoni	hypothetical protein	0.0066	0.1308	0.1175
Brugia malayi	hypothetical protein	0.0048	0.0745	0.0913

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.34 uM	Inhibitory concentration of the compound against Butyrylcholinesterase (BuChE) from human serum	ChEMBL.	10052979
IC50 (binding)	= 0.74 uM	In vitro inhibition of Torpedo californica acetylcholinesterase.	ChEMBL.	10052979
IC50 (binding)	= 0.93 uM	Inhibitory concentration of the compound against acetylcholinesterase (AChE) from human erythrocytes	ChEMBL.	10052979

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: CHEMBL553187

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 1048713