TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.706 | Formula: C29H50O2
H donors: 2 H acceptors: 2 LogP: 8.44 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2([C@]1(C)CC[C@@H](C2)O)O)C
InChi: 1S/C29H50O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h13,17,19-26,30-31H,7-12,14-16,18H2,1-6H3/t20-,21?,22+,23+,24-,25+,26+,27-,28-,29?/m1/s1
InChiKey: CIZGZRCBMJRIFK-VRGDKWBFSA-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	Butyrylcholinesterase	Starlite/ChEMBL	References
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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	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 granulosus	carboxylesterase 5A	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
Brugia malayi	Carboxylesterase family protein	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: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
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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Echinococcus granulosus	neuroligin	Butyrylcholinesterase	602 aa	492 aa	24.2 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Onchocerca volvulus		Butyrylcholinesterase	602 aa	578 aa	25.4 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Onchocerca volvulus	Putative nuclear protein	Butyrylcholinesterase	602 aa	573 aa	41.4 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Onchocerca volvulus		Butyrylcholinesterase	602 aa	551 aa	30.1 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Schistosoma mansoni	gliotactin	Butyrylcholinesterase	602 aa	587 aa	28.1 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Butyrylcholinesterase	602 aa	554 aa	35.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	carboxylesterase 5A	0.0164	1	1
Brugia malayi	RNA binding protein	0.0061	0.3095	0.3095
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0837	0.0837
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0126	0.0126
Echinococcus granulosus	tar DNA binding protein	0.0061	0.3095	0.3095
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0837	0.0837
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.3095	0.3095
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3095	0.3095
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0837	0.0837
Onchocerca volvulus		0.0028	0.0837	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0837	0.0837
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0837	0.0837
Echinococcus multilocularis	geminin	0.0164	0.9999	0.9999
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0516	0.5
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Echinococcus granulosus	neuroligin	0.0028	0.0837	0.0837
Loa Loa (eye worm)	carboxylesterase	0.0164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0516	0.5
Schistosoma mansoni	gliotactin	0.0028	0.0837	0.0837
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0837	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0516	0.0516
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0516	0.5489
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.2217	0.2217
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0516	0.5
Loa Loa (eye worm)	RNA binding protein	0.0061	0.3095	0.3095
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3095	0.3095
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0516	0.5489
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3095	0.3095
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0126	0.0126
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0837	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.2217	0.2217
Echinococcus granulosus	carboxylesterase 5A	0.0164	1	1
Schistosoma mansoni	hypothetical protein	0.0033	0.1191	0.1191
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.3095	0.3095
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0837	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3095	0.3095
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0516	0.5489
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0516	0.5489
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0837	0.0837
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0837	0.0837
Onchocerca volvulus		0.0028	0.0837	1
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0126	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0837	0.0837
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0516	0.5489
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.3095	0.3095
Brugia malayi	Carboxylesterase family protein	0.0164	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0837	0.0837
Echinococcus multilocularis	neuroligin	0.0028	0.0837	0.0837
Brugia malayi	Carboxylesterase family protein	0.0028	0.0837	0.0837
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0837	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0516	0.5856
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0126	0.0126
Brugia malayi	Carboxylesterase family protein	0.0028	0.0837	0.0837
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0837	0.0837
Onchocerca volvulus		0.0028	0.0837	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3095	0.3095
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0837	0.0837
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0837	0.0837
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0516	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0516	0.0516
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0516	0.0516
Brugia malayi	Carboxylesterase family protein	0.0028	0.0837	0.0837
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0837	0.0837
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0837	0.0837
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0516	0.5489
Brugia malayi	Carboxylesterase family protein	0.0028	0.0837	0.0837
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0516	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0516	0.0516
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1191	0.1191
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0837	0.0837
Echinococcus granulosus	geminin	0.0164	0.9999	0.9999
Schistosoma mansoni	hypothetical protein	0.0164	0.9999	0.9999
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0837	0.0837
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.2217	0.2217
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0516	0.5
Brugia malayi	hypothetical protein	0.0028	0.0837	0.0837
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0837	0.0837
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0837	0.0837
Brugia malayi	TAR-binding protein	0.0061	0.3095	0.3095
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0126	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0516	0.5489
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0837	0.0837
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0126	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2217	0.2217
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0126	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0516	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0837	0.0837
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1191	0.1191
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0516	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0516	0.5489
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0126	0.5
Onchocerca volvulus		0.0028	0.0837	1
Onchocerca volvulus		0.0028	0.0837	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0837	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0837	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.3095	0.3095
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0837	0.0837
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0516	0.5856
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0126	0.0814
Schistosoma mansoni	hypothetical protein	0.0164	0.9999	0.9999

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.5 uM	Inhibitory activity against AChE from electric eel	ChEMBL.	16274989
IC50 (binding)	= 3.5 uM	Inhibitory activity against BuChE from horse serum	ChEMBL.	16274989
IC50 (binding)	= 3.5 uM	Inhibitory activity against AChE from electric eel	ChEMBL.	16274989
IC50 (binding)	= 3.5 uM	Inhibitory activity against BuChE from horse serum	ChEMBL.	16274989
Ki (binding)	= 4 uM	Inhibitory activity against AChE from electric eel	ChEMBL.	16274989
Ki (binding)	= 4 uM	Inhibitory activity against AChE from electric eel	ChEMBL.	16274989
Ki (binding)	= 4.2 uM	Inhibitory activity against BuChE from horse serum	ChEMBL.	16274989
Ki (binding)	= 4.2 uM	Inhibitory activity against BuChE from horse serum	ChEMBL.	16274989

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: CHEMBL201866

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 352515