TDR Targets

Basic information

Technical information

TDR Targets ID: 310291
Name: N-[9-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl) nonyl]-1,2,3,4-tetrahydroacridin-9-amine
MW: 537.801 | Formula: C35H43N3S
H donors: 1 H acceptors: 2 LogP: 10.16 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: C(CCCCSc1c2CCCCc2nc2c1cccc2)CCCCNc1c2CCCCc2nc2c1cccc2
InChi: 1S/C35H43N3S/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)34)3-5-15-25-39-35-28-18-8-12-22-32(28)38-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,37)
InChiKey: RTNOULQZDCKIIT-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

N-[9-(1,2,3,4-tetrahydroacridin-9-ylthio)nonyl]-1,2,3,4-tetrahydroacridin-9-amine
1,2,3,4-tetrahydroacridin-9-yl-[9-(1,2,3,4-tetrahydroacridin-9-ylthio)nonyl]amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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
Loa Loa (eye worm)	acetylcholinesterase 1	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 japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	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
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
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
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	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
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	613 aa	527 aa	32.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	491 aa	26.7 %
Echinococcus granulosus	neuroligin	Butyrylcholinesterase	602 aa	492 aa	24.2 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	613 aa	601 aa	23.6 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	613 aa	627 aa	33.8 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	552 aa	31.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	569 aa	31.3 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	613 aa	572 aa	41.6 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	613 aa	627 aa	34.0 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	565 aa	26.0 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	613 aa	511 aa	39.9 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	613 aa	564 aa	30.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	573 aa	26.5 %
Schistosoma mansoni	gliotactin	Butyrylcholinesterase	602 aa	587 aa	28.1 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	613 aa	534 aa	23.2 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	561 aa	24.6 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	613 aa	26.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0161	0.3539	0.4016
Onchocerca volvulus		0.0055	0.0433	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0433	0.0512
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0044	0.0109	0.0109
Onchocerca volvulus		0.0055	0.0433	0.0496
Schistosoma mansoni	lipoxygenase	0.0195	0.454	0.5369
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0042	0.0027	0.0035
Brugia malayi	Carboxylesterase family protein	0.0055	0.0433	0.0512
Echinococcus granulosus	lipoxygenase domain containing protein	0.0044	0.0109	0.0109
Trichomonas vaginalis	spcc417.12 protein, putative	0.0055	0.0433	0.0551
Echinococcus granulosus	RUN	0.0044	0.0109	0.0109
Loa Loa (eye worm)	carboxylesterase	0.0327	0.8455	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0327	0.8455	1
Schistosoma mansoni	cellular tumor antigen P53	0.0056	0.0441	0.0521
Brugia malayi	hypothetical protein	0.0044	0.0109	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0327	0.8455	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0161	0.3539	0.4016
Leishmania major	mitochondrial DNA polymerase beta	0.0339	0.8811	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0183	0.4201	0.4201
Echinococcus multilocularis	neuroligin	0.0055	0.0433	0.0433
Onchocerca volvulus		0.0266	0.6652	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0339	0.8811	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0433	0.0512
Schistosoma mansoni	hypothetical protein	0.019	0.4418	0.5225
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0042	0.0027	0.0032
Schistosoma mansoni	alpha-glucosidase	0.0158	0.3449	0.408
Echinococcus granulosus	neuroligin	0.0055	0.0433	0.0433
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0109	0.0129
Echinococcus granulosus	acetylcholinesterase	0.0327	0.8455	0.8455
Schistosoma mansoni	loxhd1	0.0044	0.0109	0.0129
Schistosoma mansoni	hypothetical protein	0.019	0.4418	0.5225
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0055	0.0433	0.0433
Schistosoma mansoni	rab6-interacting	0.0044	0.0109	0.0129
Onchocerca volvulus		0.0056	0.0441	0.0508
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0183	0.4201	0.4201
Brugia malayi	glutaminase DH11.1	0.0307	0.7861	0.9297
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0042	0.0027	0.0031
Echinococcus multilocularis	tumor protein p63	0.038	1	1
Loa Loa (eye worm)	carboxylesterase	0.0055	0.0433	0.0512
Plasmodium vivax	multidomain scavenger receptor, putative	0.0044	0.0109	0.5
Brugia malayi	Carboxylesterase family protein	0.0327	0.8455	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0055	0.0433	0.0433
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0055	0.0433	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0441	0.0521
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0042	0.0027	0.0032
Loa Loa (eye worm)	doublecortin family protein	0.0044	0.0109	0.0129
Echinococcus granulosus	para nitrobenzyl esterase	0.0055	0.0433	0.0433
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0055	0.0433	0.0433
Loa Loa (eye worm)	glutaminase 2	0.0307	0.7861	0.9297
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0209	0.0237
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0042	0.0027	1
Mycobacterium ulcerans	glutaminase	0.0307	0.7861	1
Brugia malayi	Carboxylesterase family protein	0.0055	0.0433	0.0512
Echinococcus multilocularis	carboxylesterase 5A	0.0327	0.8455	0.8455
Echinococcus multilocularis	acetylcholinesterase	0.0327	0.8455	0.8455
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0433	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0433	0.0512
Onchocerca volvulus		0.0106	0.1925	0.2775
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0433	0.0512
Echinococcus granulosus	ubiquitin specific protease 41	0.0042	0.0027	0.0027
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0042	0.0027	0.0027
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	0.8811	1
Loa Loa (eye worm)	glutaminase	0.0307	0.7861	0.9297
Trichomonas vaginalis	set domain proteins, putative	0.0266	0.6652	0.8462
Loa Loa (eye worm)	hypothetical protein	0.0327	0.8455	1
Schistosoma mansoni	glutaminase	0.0307	0.7861	0.9297
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0042	0.0027	0.0027
Plasmodium falciparum	LCCL domain-containing protein	0.0044	0.0109	0.5
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0042	0.0027	0.0031
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0042	0.0027	0.0031
Schistosoma mansoni	alpha-glucosidase	0.0158	0.3449	0.408
Echinococcus multilocularis	acetylcholinesterase	0.0327	0.8455	0.8455
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.0517	0.0587
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0433	0.0512
Mycobacterium ulcerans	hypothetical protein	0.0179	0.4074	0.4901
Echinococcus granulosus	carboxylesterase 5A	0.0327	0.8455	0.8455
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0048	0.0209	0.0237
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.5699	0.674
Schistosoma mansoni	acetylcholinesterase	0.0055	0.0433	0.0512
Echinococcus granulosus	BC026374 protein S09 family	0.0055	0.0433	0.0433
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0195	0.454	0.454
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0042	0.0027	0.0035
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0433	0.0512
Schistosoma mansoni	lipoxygenase	0.0115	0.2188	0.2587
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0042	0.0027	0.0027
Echinococcus granulosus	lipoxygenase domain containing protein	0.0044	0.0109	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0109	0.0129
Echinococcus granulosus	lysosomal alpha glucosidase	0.0183	0.4201	0.4201
Toxoplasma gondii	hypothetical protein	0.0055	0.0416	1
Brugia malayi	Pre-SET motif family protein	0.0234	0.5699	0.674
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	0.8811	1
Brugia malayi	Carboxylesterase family protein	0.0327	0.8455	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0044	0.0109	0.0109
Schistosoma mansoni	rab6-interacting	0.0044	0.0109	0.0129
Echinococcus multilocularis	ubiquitin specific protease 41	0.0042	0.0027	0.0027
Schistosoma mansoni	gliotactin	0.0055	0.0433	0.0512
Echinococcus granulosus	Polycystic kidney disease protein	0.0044	0.0109	0.0109
Echinococcus granulosus	geminin	0.019	0.4418	0.4418
Brugia malayi	Carboxylesterase family protein	0.0055	0.0433	0.0512
Onchocerca volvulus		0.0055	0.0433	0.0496
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0042	0.0027	0.0027
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0179	0.4074	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0195	0.454	0.454
Brugia malayi	hypothetical protein	0.0044	0.0109	0.0129
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0183	0.4201	0.4969
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0042	0.0027	0.0032
Onchocerca volvulus		0.0055	0.0433	0.0496
Brugia malayi	Doublecortin family protein	0.0044	0.0109	0.0129
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0433	0.0512
Brugia malayi	hypothetical protein	0.0055	0.0433	0.0512
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0027	0.0035
Echinococcus multilocularis	para nitrobenzyl esterase	0.0055	0.0433	0.0433
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0042	0.0027	0.0031
Brugia malayi	Carboxylesterase family protein	0.0055	0.0433	0.0512
Echinococcus multilocularis	Polycystic kidney disease protein	0.0044	0.0109	0.0109
Onchocerca volvulus		0.0055	0.0433	0.0496
Echinococcus multilocularis	RUN	0.0044	0.0109	0.0109
Schistosoma mansoni	BC026374 protein (S09 family)	0.0055	0.0433	0.0512
Loa Loa (eye worm)	carboxylesterase	0.0055	0.0433	0.0512
Echinococcus granulosus	acetylcholinesterase	0.0327	0.8455	0.8455
Schistosoma mansoni	hypothetical protein	0.0044	0.0109	0.0129
Trichomonas vaginalis	glutaminase, putative	0.0307	0.7861	1
Schistosoma mansoni	polycystin 1-related	0.0044	0.0109	0.0129
Echinococcus multilocularis	geminin	0.019	0.4418	0.4418
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0433	0.0512
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0209	0.0237
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0042	0.0027	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0055	0.0433	0.0551
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0183	0.4201	0.4969
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0048	0.0209	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0433	0.0512
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0161	0.3539	0.4016
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0027	0.0032
Loa Loa (eye worm)	acetylcholinesterase 1	0.0327	0.8455	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.3 nM	Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)	ChEMBL.	15771436
Ki (binding)	= 2.3 nM	Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)	ChEMBL.	15771436
Ki (binding)	= 195 nM	Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase	ChEMBL.	15771436
Ki (binding)	= 195 nM	Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase	ChEMBL.	15771436
Ratio (binding)	= 86	Inhibitory ratio for bovine acetylcholinesterase and equine butyrylcholinesterase	ChEMBL.	15771436

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: CHEMBL178050
PubChem: 11191908

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 310291