TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.394 | Formula: C19H21FN4O2
H donors: 1 H acceptors: 2 LogP: 3.98 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCN(n1cc(c2c1ccc(c2)OC(=O)NC)C)c1ccncc1F
InChi: 1S/C19H21FN4O2/c1-4-9-23(18-7-8-22-11-16(18)20)24-12-13(2)15-10-14(5-6-17(15)24)26-19(25)21-3/h5-8,10-12H,4,9H2,1-3H3,(H,21,25)
InChiKey: SDDAWVZASDNIOK-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
Rattus norvegicus	Acetylcholinesterase	Starlite/ChEMBL	No references
Homo sapiens	butyrylcholinesterase	Starlite/ChEMBL	No 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)	carboxylesterase	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	ko:K01049 acetylcholinesterase [EC3.1.1.7], 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	acetylcholinesterase	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
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
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
Echinococcus granulosus	acetylcholinesterase	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		Acetylcholinesterase	614 aa	632 aa	25.6 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	614 aa	547 aa	32.5 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	614 aa	642 aa	34.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	574 aa	24.0 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	614 aa	577 aa	40.7 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	573 aa	30.5 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	581 aa	27.0 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	614 aa	642 aa	34.0 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	570 aa	25.4 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	583 aa	30.7 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	614 aa	531 aa	39.7 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	507 aa	26.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	614 aa	602 aa	24.3 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	614 aa	496 aa	24.0 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	614 aa	564 aa	29.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0241	0.0241
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0241	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0164	1	1
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0241	0.5
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0061	0.266	0.2479
Brugia malayi	Carboxylesterase family protein	0.0028	0.0241	0.0241
Onchocerca volvulus		0.0028	0.0241	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0042	0.1253	0.1037
Loa Loa (eye worm)	hypothetical protein	0.0061	0.266	0.2479
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0045	0.1497	0.1497
Onchocerca volvulus		0.0028	0.0241	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0241	0.0241
Brugia malayi	Carboxylesterase family protein	0.0028	0.0241	0.0241
Loa Loa (eye worm)	glutamate receptor	0.005	0.1833	0.1632
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0241	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0241	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0141	0.8343	0.8302
Loa Loa (eye worm)	hypothetical protein	0.0093	0.4949	0.4824
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0241	0.0241
Echinococcus multilocularis	carboxylesterase 5A	0.0164	1	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0241	0.0241
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0061	0.266	0.2479
Loa Loa (eye worm)	carboxylesterase	0.0164	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Brugia malayi	Carboxylesterase family protein	0.0028	0.0241	0.0241
Brugia malayi	Metabotropic glutamate receptor precursor.	0.005	0.1833	0.1833
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0241	0.0241
Schistosoma mansoni	metabotropic glutamate receptor	0.0042	0.1253	0.1253
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0057	0.2324	0.2324
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	1	1
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0042	0.1253	0.1037
Schistosoma mansoni	gliotactin	0.0028	0.0241	0.0241
Onchocerca volvulus		0.0028	0.0241	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	1	1
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0137	0.8103	0.8056
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0241	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Brugia malayi	Carboxylesterase family protein	0.0164	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0241	0.5
Onchocerca volvulus		0.0028	0.0241	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Brugia malayi	hypothetical protein	0.0028	0.0241	0.0241
Onchocerca volvulus		0.0028	0.0241	0.5
Loa Loa (eye worm)	hypothetical protein	0.0128	0.7447	0.7384
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0241	0.5
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.009	0.4709	0.4709
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0241	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 1	Compound was evaluated in vivo for the significant activity at all doses in reversing the scopolamine dementia dark avoidance (SDDA) in mice; 1/6	ChEMBL.	No reference
Activity (functional)	= 1	Compound was evaluated in vivo for the significant activity at all doses in reversing the scopolamine dementia dark avoidance (SDDA) in mice; 1/6	ChEMBL.	No reference
IC50 (binding)	= 0.031 uM	Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.023-0.041	ChEMBL.	No reference
IC50 (binding)	= 0.031 uM	Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.023-0.041	ChEMBL.	No reference
IC50 (binding)	= 0.058 uM	Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.024-0.14	ChEMBL.	No reference
IC50 (binding)	= 0.058 uM	Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.024-0.14	ChEMBL.	No reference
Inhibition (binding)	%	Tested for percent ex vivo inhibition of rat striatal acetylcholinesterase at peroral dose of 20 mg/kg at 6 h; No data	ChEMBL.	No reference
Inhibition (binding)	0 %	Tested for percent ex vivo inhibition of rat striatal acetylcholinesterase at peroral dose of 20 mg/kg at 6 h; No data	ChEMBL.	No reference
Inhibition (binding)	= 9 %	Tested for percent ex vivo inhibition of rat striatal acetylcholinesterase at peroral dose of 20 mg/kg at 24 hr	ChEMBL.	No reference
Inhibition (binding)	= 9 %	Tested for percent ex vivo inhibition of rat striatal acetylcholinesterase at peroral dose of 20 mg/kg at 24 hr	ChEMBL.	No reference
Inhibition (binding)	= 41 %	Tested for percent ex vivo inhibition of rat striatal acetylcholinesterase at peroral dose of 20 mg/kg at 4 hr	ChEMBL.	No reference
Inhibition (binding)	= 41 %	Tested for percent ex vivo inhibition of rat striatal acetylcholinesterase at peroral dose of 20 mg/kg at 4 hr	ChEMBL.	No reference
Inhibition (binding)	= 50 %	Tested for percent ex vivo inhibition of rat striatal acetylcholinesterase at peroral dose of 20 mg/kg at 1 hr	ChEMBL.	No reference
Inhibition (binding)	= 50 %	Tested for percent ex vivo inhibition of rat striatal acetylcholinesterase at peroral dose of 20 mg/kg at 1 hr	ChEMBL.	No reference
Response (functional)	= 27 %	The percent of animals in the scopolamine-drug group with latencies greater than the cutoff time at subcutaneous dose of 0.63 mg/kg	ChEMBL.	No reference
Response (functional)	= 27 %	The percent of animals in the scopolamine-drug group with latencies greater than the cutoff time at subcutaneous dose of 0.63 mg/kg	ChEMBL.	No reference

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: CHEMBL42531

Bibliographic References

No literature references available for this target.

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Detailed information for compound 61186