TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.939 | Formula: C23H26ClN5
H donors: 2 H acceptors: 2 LogP: 5.05 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)CNc1ccnc(n1)NC1CCN(CC1)Cc1ccccc1
InChi: 1S/C23H26ClN5/c24-20-8-4-7-19(15-20)16-26-22-9-12-25-23(28-22)27-21-10-13-29(14-11-21)17-18-5-2-1-3-6-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H2,25,26,27,28)
InChiKey: KEOHOXIMLALKHI-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
Homo sapiens	beta-site APP-cleaving enzyme 1	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
Echinococcus multilocularis	acetylcholinesterase	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
Schistosoma japonicum	ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative	Get druggable targets OG5_135830	All targets in OG5_135830
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830
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 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
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
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
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
Echinococcus granulosus	carboxylesterase 5A	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
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Cholinesterase	574 aa	636 aa	34.9 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Plasmodium falciparum	plasmepsin VII	beta-site APP-cleaving enzyme 1	401 aa	352 aa	21.3 %
Onchocerca volvulus		Cholinesterase	574 aa	586 aa	27.1 %
Echinococcus granulosus	BC026374 protein S09 family	Cholinesterase	574 aa	642 aa	34.4 %
Echinococcus multilocularis	neuroligin	Cholinesterase	574 aa	493 aa	26.2 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	549 aa	29.5 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Cholinesterase	574 aa	590 aa	25.1 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Cholinesterase	574 aa	560 aa	29.3 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	472 aa	27.5 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Loa Loa (eye worm)	hypothetical protein	Cholinesterase	574 aa	520 aa	27.1 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Loa Loa (eye worm)	hypothetical protein	Cholinesterase	574 aa	573 aa	26.4 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Cholinesterase	574 aa	547 aa	29.4 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	jmjC domain-containing protein	0.0041	0.0282	0.0409
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0112	0.1707	0.2527
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2763	0.4098
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2763	0.4098
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0007	0.5
Brugia malayi	Bromodomain containing protein	0.0034	0.0137	0.0471
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.0407	0.0595
Echinococcus granulosus	PHD finger protein rhinoceros	0.0034	0.0137	0.0193
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0007	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0007	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2763	0.4098
Schistosoma mansoni	hypothetical protein	0.036	0.6734	0.6731
Onchocerca volvulus	Alhambra homolog	0.0034	0.0137	1
Brugia malayi	Carboxylesterase family protein	0.0164	0.2763	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0529	0.0777
Echinococcus multilocularis	geminin	0.0198	0.3458	0.513
Echinococcus granulosus	lysine specific demethylase 5A	0.0041	0.0282	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2763	0.4098
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0529	0.0777
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0112	0.1707	0.2527
Schistosoma mansoni	jumonji domain containing protein	0.0089	0.1242	0.1236
Trypanosoma brucei	importin beta-1 subunit, putative	0.0034	0.0129	0.5
Echinococcus granulosus	importin subunit beta 1	0.0034	0.0129	0.0182
Echinococcus multilocularis	peregrin	0.0034	0.0137	0.0193
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0529	0.0777
Plasmodium falciparum	phd finger protein, putative	0.0034	0.0137	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0034	0.0137	0.013
Schistosoma mansoni	hypothetical protein	0.0034	0.0137	0.013
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.2763	0.4098
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2763	0.4098
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0529	0.0777
Brugia malayi	Importin beta-1 subunit	0.0034	0.0129	0.0443
Brugia malayi	RNA, U transporter 1	0.0096	0.1388	0.5009
Brugia malayi	jmjC domain containing protein	0.0112	0.1707	0.6168
Loa Loa (eye worm)	hypothetical protein	0.0058	0.063	0.0926
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.2763	0.4098
Brugia malayi	Carboxylesterase family protein	0.0164	0.2763	1
Schistosoma mansoni	hypothetical protein	0.0198	0.3458	0.3453
Leishmania major	importin beta-1 subunit, putative	0.0027	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2763	0.4098
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0182
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.036	0.6734	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.0137	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0034	0.0137	0.0193
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.0137	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0007	1
Schistosoma mansoni	hypothetical protein	0.0198	0.3458	0.3453
Echinococcus multilocularis	lysine specific demethylase 5A	0.0041	0.0282	0.0409
Plasmodium vivax	hypothetical protein, conserved	0.0034	0.0137	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0529	0.1895
Echinococcus multilocularis	snurportin 1	0.036	0.6734	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0529	0.0523
Brugia malayi	PHD-finger family protein	0.0034	0.0137	0.0471
Echinococcus multilocularis	importin subunit beta 1	0.0034	0.0129	0.0182
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.2763	0.4098
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0529	0.0523
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.0407	0.0595
Entamoeba histolytica	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0164	0.2763	0.4098
Loa Loa (eye worm)	PHD-finger family protein	0.0034	0.0137	0.0193
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0529	0.0523
Echinococcus granulosus	geminin	0.0198	0.3458	0.513
Trypanosoma brucei	importin beta-1 subunit, putative	0.0034	0.0129	0.5
Giardia lamblia	PHD finger protein 15	0.0034	0.0137	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0007	0.5
Echinococcus granulosus	peregrin	0.0034	0.0137	0.0193
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0282	0.0275
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0137	0.0193
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0282	0.0275
Schistosoma mansoni	importin beta-1	0.0034	0.0129	0.0122
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.0872	0.1285
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0529	0.0777
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.2763	0.2758
Brugia malayi	jmjC domain containing protein	0.0041	0.0282	0.0998
Echinococcus granulosus	snurportin 1	0.036	0.6734	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.6 uM	Inhibition of BACE1	ChEMBL.	22704921
IC50 (binding)	= 2.5 uM	Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method	ChEMBL.	22704921
IC50 (binding)	= 7.7 uM	Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method	ChEMBL.	22704921
Inhibition (binding)	= 27.2 %	Inhibition of human AChE-induced amyloid beta (1 to 40) aggregation at 100 uM after 24 hrs by thioflavin T-based fluorescence analysis	ChEMBL.	22704921

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: CHEMBL2047224

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 1652745