TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.948 | Formula: C23H28ClN4-
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/p-1
InChiKey: FATRFAFFOORVNP-UHFFFAOYSA-M

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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

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

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
Ratio (binding)	= 0.36	Ratio of inhibitory activity of ocmpound towards acetylcholineesterase from human erythrocytes over butyrylcholinesterase from human serum	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: 371711

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 276335