TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 595.604 | Formula: C36H36Cl2N4
H donors: 2 H acceptors: 2 LogP: 10.24 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc2c(c1)nc1c(c2NCCCCCCCNc2c3Cc4c(c3nc3c2ccc(c3)Cl)cccc4)CCCC1
InChi: 1S/C36H36Cl2N4/c37-24-14-16-28-32(21-24)41-31-13-7-6-12-27(31)34(28)39-18-8-2-1-3-9-19-40-35-29-17-15-25(38)22-33(29)42-36-26-11-5-4-10-23(26)20-30(35)36/h4-5,10-11,14-17,21-22H,1-3,6-9,12-13,18-20H2,(H,39,41)(H,40,42)
InChiKey: QUXSCHHIUKJGMX-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	butyrylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	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
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	Acetylcholinesterase 1 precursor, 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
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
Brugia malayi	Carboxylesterase family protein	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)	carboxylesterase	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 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
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0021	0.0072	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0521	0.1194
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0206	0.0203
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0206	1
Plasmodium falciparum	cysteine repeat modular protein 2	0.0044	0.0521	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0206	0.0203
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0072	0.0165
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0021	0.0072	0.0211
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0206	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0206	0.0623
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0206	0.0478
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0072	0.0925
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0072	0.0925
Plasmodium falciparum	cysteine repeat modular protein 1	0.0044	0.0521	1
Loa Loa (eye worm)	aspartyl protease 6	0.0021	0.0072	0.0165
Schistosoma mansoni	hypothetical protein	0.0044	0.0521	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0094	0.0216
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0072	0.0925
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.2907	0.6862
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.0072	0.0069
Loa Loa (eye worm)	TK/EPH protein kinase	0.0237	0.4365	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0521	0.1194
Brugia malayi	Carboxylesterase family protein	0.0164	0.2907	0.894
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0072	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0094	0.0216
Toxoplasma gondii	GCC2 and GCC3 domain-containing protein	0.0044	0.0521	1
Brugia malayi	hypothetical protein	0.0021	0.0072	0.0211
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0021	0.0072	0.0165
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2907	0.6862
Plasmodium falciparum	cysteine repeat modular protein 3	0.0044	0.0521	1
Toxoplasma gondii	hypothetical protein	0.0044	0.0521	1
Brugia malayi	aspartic protease BmAsp-2, identical	0.0021	0.0072	0.0211
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0206	0.5
Onchocerca volvulus		0.0183	0.3286	1
Schistosoma mansoni	gliotactin	0.0028	0.0206	0.0203
Brugia malayi	ephrin receptor 1 precursor	0.009	0.1451	0.4458
Onchocerca volvulus		0.0162	0.2879	0.8734
Loa Loa (eye worm)	carboxylesterase	0.0164	0.2907	0.666
Onchocerca volvulus		0.0044	0.0521	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0206	0.0471
Brugia malayi	hypothetical protein	0.0022	0.0094	0.028
Entamoeba histolytica	hypothetical protein, conserved	0.0044	0.0521	0.5
Echinococcus granulosus	roundabout 2	0.0028	0.0221	0.0513
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0206	0.5
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0206	0.0471
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0206	0.0203
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0206	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0206	0.0471
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0021	0.0072	0.0162
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0021	0.0072	0.0165
Brugia malayi	hypothetical protein	0.0021	0.0072	0.0211
Echinococcus granulosus	endonuclease reverse transcriptase	0.0044	0.0521	0.1224
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Entamoeba histolytica	protein kinase, putative	0.0044	0.0521	0.5
Brugia malayi	Carboxylesterase family protein	0.0164	0.2907	0.894
Plasmodium vivax	plasmepsin IV, putative	0.0021	0.0072	0.0925
Entamoeba histolytica	cysteine-rich surface protein, putative	0.0044	0.0521	0.5
Loa Loa (eye worm)	hypothetical protein	0.0183	0.3286	0.7527
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2907	0.6862
Echinococcus multilocularis	endonuclease reverse transcriptase	0.0044	0.0521	0.1224
Brugia malayi	hypothetical protein	0.0028	0.0206	0.0623
Brugia malayi	GCC2 and GCC3 family protein	0.0044	0.0521	0.1594
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.0094	0.028
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0206	0.0478
Echinococcus multilocularis	ephrin type A receptor 4 A	0.0231	0.4235	1
Brugia malayi	aspartic protease BmAsp-1, identical	0.0021	0.0072	0.0211
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0206	0.0478
Brugia malayi	Carboxylesterase family protein	0.0028	0.0206	0.0623
Giardia lamblia	CEGP1 protein	0.0044	0.0521	0.5
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2907	0.6862
Onchocerca volvulus		0.0028	0.0206	0.0417
Plasmodium falciparum	conserved protein, unknown function	0.0044	0.0521	1
Schistosoma mansoni	ephrin receptor	0.0187	0.337	0.3368
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.2907	0.666
Entamoeba histolytica	hypothetical protein	0.0044	0.0521	0.5
Brugia malayi	Carboxylesterase family protein	0.0028	0.0206	0.0623
Onchocerca volvulus		0.0028	0.0206	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0206	0.0471
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0206	0.0203
Brugia malayi	Carboxylesterase family protein	0.0028	0.0206	0.0623
Entamoeba histolytica	hypothetical protein	0.0044	0.0521	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0206	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0003	0.0007
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.0521	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.0072	0.0069
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0181	0.3251	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0206	0.0478
Plasmodium vivax	cysteine repeat modular protein 2, putative	0.0044	0.0521	1
Plasmodium vivax	plasmepsin V, putative	0.0021	0.0072	0.0925
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0206	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0206	0.0471
Brugia malayi	Fibronectin type III domain containing protein	0.0022	0.0094	0.028
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Schistosoma mansoni	cell adhesion molecule	0.0026	0.0165	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0206	0.0471
Brugia malayi	Pepsin A precursor	0.0021	0.0072	0.0211
Onchocerca volvulus		0.0028	0.0206	0.0417
Schistosoma mansoni	nephrin	0.0025	0.015	0.0146
Plasmodium falciparum	cysteine repeat modular protein 4	0.0044	0.0521	1
Toxoplasma gondii	kringle domain-containing protein	0.0044	0.0521	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0206	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0003	0.0007
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.0072	0.0925
Giardia lamblia	Hypothetical protein	0.0044	0.0521	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0521	0.1194
Echinococcus multilocularis	neuroligin	0.0028	0.0206	0.0478
Echinococcus granulosus	ephrin type A receptor 4 A	0.0231	0.4235	1
Brugia malayi	GCC2 and GCC3 family protein	0.0044	0.0521	0.1594
Brugia malayi	GCC2 and GCC3 family protein	0.0044	0.0521	0.1594
Onchocerca volvulus		0.0028	0.0206	0.0417
Plasmodium vivax	cysteine repeat modular protein 3, putative	0.0044	0.0521	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0181	0.3251	0.7448
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2907	0.666
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.2907	0.6862
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0206	0.0203
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0206	0.0478
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0017	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0206	0.0471
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0044	0.0521	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0072	0.0165
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.2907	0.2905
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0206	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.0521	1
Brugia malayi	GCC2 and GCC3 family protein	0.0044	0.0521	0.1594
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1587	0.3636
Onchocerca volvulus		0.0044	0.0521	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0206	0.0471
Echinococcus granulosus	neuroligin	0.0028	0.0206	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0521	0.1194
Onchocerca volvulus	Tyrosine kinase homolog	0.0169	0.3019	0.9169
Echinococcus multilocularis	roundabout 2	0.0028	0.0221	0.0513
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0094	0.0216
Onchocerca volvulus		0.0028	0.0206	0.0417
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0072	0.0069
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2907	0.6862
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.0072	0.0925
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2907	0.666

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12.1 nM	Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method	ChEMBL.	21798635
IC50 (binding)	= 1660 nM	Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method	ChEMBL.	21798635
Inhibition (binding)	= 4.7 %	Inhibition of BACE1 expressed in baculovirus assessed as inhibition of amyloid beta-42 production at 5 uM after 60 mins by spectrofluorometric assay	ChEMBL.	21798635
Inhibition (binding)	= 30.5 %	Inhibition of human recombinant AChE-induced amyloid beta (1-40) aggregation assessed as inhibition of fibril formation at 100 uM by thioflavin T-based fluorescence method	ChEMBL.	21798635

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: CHEMBL1819177

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 1594518