TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.456 | Formula: C21H25N5O
H donors: 2 H acceptors: 3 LogP: 2.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCCN1CCN(CC1)c1nccc(n1)NCc1cccc2c1cccc2
InChi: 1S/C21H25N5O/c27-15-14-25-10-12-26(13-11-25)21-22-9-8-20(24-21)23-16-18-6-3-5-17-4-1-2-7-19(17)18/h1-9,27H,10-16H2,(H,22,23,24)
InChiKey: DHFIEEAUWIMEDU-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
Homo sapiens	acetylcholinesterase (Yt blood group)	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
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
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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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	carboxylesterase 5A	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
Loa Loa (eye worm)	acetylcholinesterase 1	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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	472 aa	27.5 %
Onchocerca volvulus		Cholinesterase	574 aa	586 aa	27.1 %
Echinococcus multilocularis	neuroligin	Cholinesterase	574 aa	493 aa	26.2 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Cholinesterase	574 aa	636 aa	34.9 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Cholinesterase	574 aa	560 aa	29.3 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Cholinesterase	574 aa	590 aa	25.1 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Cholinesterase	574 aa	547 aa	29.4 %
Echinococcus granulosus	BC026374 protein S09 family	Cholinesterase	574 aa	642 aa	34.4 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	549 aa	29.5 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Loa Loa (eye worm)	hypothetical protein	Cholinesterase	574 aa	520 aa	27.1 %
Loa Loa (eye worm)	hypothetical protein	Cholinesterase	574 aa	573 aa	26.4 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0755	0.1023
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0795	0.9238
Leishmania major	hypothetical protein, conserved	0.0027	0.073	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1534	0.2237
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0094	0.3709	0.5411
Loa Loa (eye worm)	carboxylesterase	0.0164	0.6856	0.7851
Echinococcus multilocularis	cpg binding protein	0.003	0.0855	0.1246
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0782	0.0891
Entamoeba histolytica	hypothetical protein	0.0035	0.1095	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.086	0.1177
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0345	0.5
Onchocerca volvulus		0.003	0.086	0.0114
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0795	0.116
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0755	0.0859
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1534	0.2169
Loa Loa (eye worm)	hypothetical protein	0.0164	0.6856	0.7851
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.086	0.1177
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0755	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0755	0.0859
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.073	0.2381
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.1095	0.1597
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.1095	0.1597
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0094	0.3709	0.5411
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0755	0.1023
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.086	0.1254
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0795	0.0905
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1534	0.2169
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.1137	0.1585
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.6856	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.086	0.1177
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.6856	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0755	0.0425
Echinococcus granulosus	neuroligin	0.0028	0.0755	0.1101
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0017	0.0296	0.0348
Trichomonas vaginalis	set domain proteins, putative	0.0234	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.2159	0.2468
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0345	0.3935
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.1137	0.1585
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.006	0.0087
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0345	0.0389
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.086	0.318
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.086	0.1254
Schistosoma mansoni	hypothetical protein	0.0029	0.0795	0.1082
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0755	0.1023
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.6856	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.086	0.098
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0345	0.0503
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.086	0.1177
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0755	0.0859
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.1297	0.1892
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.6856	0.7851
Brugia malayi	jmjC domain containing protein	0.0094	0.3709	0.4245
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0755	0.0859
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.8731	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.1965	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1534	0.1752
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.073	1
Entamoeba histolytica	hypothetical protein	0.0035	0.1095	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.073	1
Schistosoma mansoni	cpg binding protein	0.003	0.0855	0.1169
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.1095	0.1523
Entamoeba histolytica	hypothetical protein	0.0035	0.1095	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0755	0.1101
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.1065	0.1553
Brugia malayi	Carboxylesterase family protein	0.0164	0.6856	0.7851
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0755	1
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0755	0.1101
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0755	0.1023
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0345	0.426
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0755	1
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.2847	0.4102
Loa Loa (eye worm)	hypothetical protein	0.0049	0.171	0.1954
Schistosoma mansoni	ap endonuclease	0.0019	0.0345	0.0419
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0755	0.1101
Echinococcus multilocularis	neuroligin	0.0028	0.0755	0.1101
Brugia malayi	Carboxylesterase family protein	0.0028	0.0755	0.0859
Onchocerca volvulus	Alhambra homolog	0.0029	0.0795	0.0044
Echinococcus granulosus	peregrin	0.0029	0.0795	0.116
Loa Loa (eye worm)	hypothetical protein	0.0164	0.6856	0.7851
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0795	0.116
Brugia malayi	Carboxylesterase family protein	0.0164	0.6856	0.7851
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0345	0.5
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0795	0.1082
Brugia malayi	hypothetical protein	0.0018	0.0299	0.0337
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.073	1
Onchocerca volvulus		0.0028	0.0782	0.003
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1534	0.2237
Echinococcus multilocularis	peregrin	0.0029	0.0795	0.116
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0755	0.0859
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1534	0.2237
Echinococcus granulosus	acetylcholinesterase	0.0164	0.6856	1
Echinococcus granulosus	acetylcholinesterase	0.0164	0.6856	1
Brugia malayi	Pre-SET motif family protein	0.0206	0.8731	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0795	0.2781
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1534	0.2237
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.1137	0.1297
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0755	0.0859
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0345	0.0389
Echinococcus granulosus	jumonji domain containing protein	0.004	0.1297	0.1892
Brugia malayi	hypothetical protein	0.0028	0.0755	0.0859
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0782	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0755	0.0859
Brugia malayi	Carboxylesterase family protein	0.0028	0.0755	0.0859
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0755	0.1101
Brugia malayi	hypothetical protein	0.0027	0.073	0.0831
Brugia malayi	hypothetical protein	0.0035	0.1095	0.1249
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0755	0.1023
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0755	0.0425
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.073	0.9174
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0784	0.1143
Schistosoma mansoni	cpg binding protein	0.003	0.0855	0.1169
Brugia malayi	Pre-SET motif family protein	0.003	0.086	0.098
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0755	0.0859
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0755	0.1101
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0795	0.2781
Giardia lamblia	PHD finger protein 15	0.0029	0.0795	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.6856	1
Brugia malayi	Bromodomain containing protein	0.0029	0.0795	0.0905
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.086	0.1254
Brugia malayi	Carboxylesterase family protein	0.0028	0.0755	0.0859
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0755	0.1023
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0795	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1534	0.1752
Schistosoma mansoni	hypothetical protein	0.0035	0.1095	0.1523
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.073	0.8475
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0795	0.0905
Loa Loa (eye worm)	hypothetical protein	0.0027	0.073	0.0831
Brugia malayi	Carboxylesterase family protein	0.0028	0.0755	0.0859
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.1137	0.1658
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.6856	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.006	0.0087
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.073	0.9174
Brugia malayi	PHD-finger family protein	0.0029	0.0795	0.0905
Entamoeba histolytica	hypothetical protein	0.0035	0.1095	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0369	0.0417
Plasmodium vivax	SET domain protein, putative	0.003	0.086	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1534	0.2169
Schistosoma mansoni	ap endonuclease	0.0019	0.0345	0.0419
Schistosoma mansoni	gliotactin	0.0028	0.0755	0.1023
Schistosoma mansoni	cpg binding protein	0.0028	0.0782	0.1063
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0345	0.0503
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.2252	0.3226
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0755	0.0859
Brugia malayi	jmjC domain containing protein	0.0036	0.1137	0.1297
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0755	0.1101
Echinococcus granulosus	cpg binding protein	0.003	0.0855	0.1246
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0755	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9.8 uM	Inhibition of human AChE by Ellman's assay	ChEMBL.	21873056
IC50 (binding)	= 17.9 uM	Inhibition of equine BuChE by Ellman's method	ChEMBL.	21873056
Inhibition (binding)	= 13.4 %	Inhibition of human AChE-induced amyloid beta (1-40) aggregation at 100 uM after 24 hrs by thioflavin T-based fluorometric assay	ChEMBL.	21873056

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: CHEMBL1834067

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 1136493