TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 661.058 | Formula: C34H40Cl3N3O4
H donors: 2 H acceptors: 3 LogP: 9.83 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)c(=O)cc(o2)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2c1c(Cl)cc(c2)Cl.Cl
InChi: 1S/C34H39Cl2N3O4.ClH/c1-42-23-14-15-30-25(20-23)29(40)21-31(43-30)34(41)38-17-11-7-5-3-2-4-6-10-16-37-33-24-12-8-9-13-27(24)39-28-19-22(35)18-26(36)32(28)33;/h14-15,18-21H,2-13,16-17H2,1H3,(H,37,39)(H,38,41);1H
InChiKey: PYEPOLORKAYDKU-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
Equus caballus	Cholinesterase	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 japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	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
Brugia malayi	Carboxylesterase family protein	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)	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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	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)	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
Brugia malayi	Carboxylesterase family protein	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	613 aa	564 aa	30.3 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	613 aa	627 aa	33.8 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	613 aa	572 aa	41.6 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	561 aa	24.6 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	613 aa	601 aa	23.6 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	613 aa	627 aa	34.0 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	491 aa	26.7 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	573 aa	26.5 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	613 aa	511 aa	39.9 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	565 aa	26.0 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	613 aa	26.8 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	552 aa	31.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	569 aa	31.3 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	613 aa	534 aa	23.2 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	613 aa	527 aa	32.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	casein kinase ii subunit alpha	0.2306	1	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0416	0.1347	0.1347
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.2306	1	1
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.2306	1	1
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.0416	0.1347	0.0186
Brugia malayi	Carboxylesterase family protein	0.0164	0.0194	0.0194
Schistosoma mansoni	casein kinase II beta subunit	0.0416	0.1347	0.1176
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Loa Loa (eye worm)	hypothetical protein	0.1086	0.4417	0.4417
Giardia lamblia	Kinase, CMGC CK2	0.2306	1	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.1086	0.4417	0.4307
Toxoplasma gondii	ck2 beta subunit	0.0416	0.1347	0.0186
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0416	0.1347	0.1347
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.0194	0.0194
Entamoeba histolytica	casein kinase, putative	0.2306	1	1
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.1086	0.4417	0.3668
Loa Loa (eye worm)	Csnk2b protein	0.0416	0.1347	0.1347
Plasmodium vivax	unspecified product	0.2306	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trypanosoma brucei	Casein kinase II	0.2306	1	1
Schistosoma mansoni	protein kinase	0.2306	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Schistosoma mansoni	pyruvate dehydrogenase	0.1086	0.4417	0.4307
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Echinococcus multilocularis	casein kinase ii subunit alpha	0.2306	1	1
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.0416	0.1347	0.0186
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0416	0.1347	0.1347
Entamoeba histolytica	protein kinase domain containing protein	0.2306	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.0416	0.1347	0.0186
Toxoplasma gondii	CMGC kinase, CK2 family	0.2306	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trypanosoma brucei	developmentally regulated phosphoprotein	0.1086	0.4417	0.3668
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Leishmania major	developmentally regulated phosphoprotein-like protein	0.1086	0.4417	0.3668
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Giardia lamblia	Casein kinase II beta chain	0.0416	0.1347	0.1347
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0416	0.1347	0.0186
Schistosoma mansoni	pyruvate dehydrogenase	0.1026	0.414	0.4025
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0416	0.1347	0.0186
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0416	0.1347	0.5
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0416	0.1347	0.5
Loa Loa (eye worm)	carboxylesterase	0.0164	0.0194	0.0194
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.1086	0.4417	0.4307
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Brugia malayi	Carboxylesterase family protein	0.0164	0.0194	0.0194
Brugia malayi	Csnk2b protein	0.0416	0.1347	0.1347
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0194	0.0194
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Schistosoma mansoni	pyruvate dehydrogenase	0.1026	0.414	0.4025
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Leishmania major	casein kinase II, putative	0.2306	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.044	0.1459	0.0314
Trypanosoma cruzi	casein kinase II, putative	0.2306	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0194	0.0194
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.1086	0.4417	0.4307
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Plasmodium falciparum	casein kinase 2, alpha subunit	0.2306	1	1
Brugia malayi	kinase, mitochondrial precursor	0.1086	0.4417	0.4417
Echinococcus multilocularis	casein kinase ii subunit beta	0.0416	0.1347	0.1176
Echinococcus granulosus	casein kinase ii subunit beta	0.0416	0.1347	0.1176

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.5 nM	Inhibition of horse serum BChE by Ellman's method	ChEMBL.	22243648
IC50 (binding)	= 550 nM	Inhibition of bovine erythrocytes AChE by Ellman's method	ChEMBL.	22243648

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: CHEMBL2019036

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1629059