TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 373.448 | Formula: C23H23N3O2
H donors: 1 H acceptors: 3 LogP: 3.74 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(n1cncc1)CC(=O)c1ccc2c(c1)CCCC2)Nc1ccccc1
InChi: 1S/C23H23N3O2/c27-22(19-11-10-17-6-4-5-7-18(17)14-19)15-21(26-13-12-24-16-26)23(28)25-20-8-2-1-3-9-20/h1-3,8-14,16,21H,4-7,15H2,(H,25,28)
InChiKey: FLRUUDJQRMIWHO-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
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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	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
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	carboxylesterase 5A	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
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 japonicum	Acetylcholinesterase 1 precursor, putative	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
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	ap endonuclease	0.0019	0.0246	0.0412
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.2992	0.5164
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1052	0.176
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.1052	0.1052
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.1052	0.1816
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0146	0.5793	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.1329	0.2387
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.1052	0.176
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1052	0.176
Mycobacterium ulcerans	lipase LipD	0.0038	0.1052	0.2201
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1052	0.176
Onchocerca volvulus		0.0038	0.1052	0.2124
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0246	0.1854
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.478	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.2992	0.5004
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.1052	0.1052
Onchocerca volvulus		0.0038	0.1052	0.2124
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0246	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.1052	0.1052
Brugia malayi	Carboxylesterase family protein	0.0082	0.2992	0.5004
Mycobacterium ulcerans	hypothetical protein	0.0038	0.1052	0.2201
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.1052	0.2201
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.2992	0.5004
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0246	0.0412
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.478	1
Onchocerca volvulus	Huntingtin homolog	0.0126	0.4954	1
Leishmania major	hypothetical protein, conserved	0.0038	0.1052	0.1777
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.1052	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.1052	1
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.1052	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0123	0.478	0.8251
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.015	0.5978	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.1052	0.1052
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.4649	0.7776
Brugia malayi	beta-lactamase	0.0038	0.1052	0.176
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.2992	0.5004
Brugia malayi	beta-lactamase family protein	0.0038	0.1052	0.176
Mycobacterium tuberculosis	Conserved protein	0.0038	0.1052	0.1052
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.1329	0.2293
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.1052	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1052	0.176
Toxoplasma gondii	ABC1 family protein	0.0038	0.1052	0.1777
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1052	0.176
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.2992	0.5004
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0246	0.0246
Schistosoma mansoni	aldehyde dehydrogenase	0.0123	0.478	0.7996
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.1052	0.5
Brugia malayi	Carboxylesterase family protein	0.0082	0.2992	0.5004
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0246	0.0412
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.1167	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0123	0.478	0.7996
Brugia malayi	beta-lactamase family protein	0.0038	0.1052	0.176
Mycobacterium leprae	Probable lipase LipE	0.0038	0.1052	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1052	0.176
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4954	0.8287
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.1052	0.1052
Mycobacterium tuberculosis	Conserved protein	0.0038	0.1052	0.1052
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.1052	0.7446
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0246	0.0425
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0123	0.478	0.478
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.1052	0.1052
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.2992	0.5004
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2992	0.5004
Loa Loa (eye worm)	carboxylesterase	0.0082	0.2992	0.5004
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.478	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.1329	0.2387
Toxoplasma gondii	aldehyde dehydrogenase	0.0123	0.478	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1052	0.792
Brugia malayi	MH2 domain containing protein	0.012	0.4649	0.7776
Onchocerca volvulus		0.0038	0.1052	0.2124
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4954	0.8287
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1052	0.792
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.1329	1
Mycobacterium ulcerans	beta-lactamase	0.0038	0.1052	0.2201
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.1052	0.176
Loa Loa (eye worm)	acetyltransferase	0.015	0.5978	1
Trichomonas vaginalis	esterase, putative	0.0038	0.1052	0.792
Echinococcus granulosus	acetylcholinesterase	0.0082	0.2992	0.5164
Echinococcus granulosus	acetylcholinesterase	0.0082	0.2992	0.5164
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0246	0.0412
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.1052	0.176
Schistosoma mansoni	ap endonuclease	0.0019	0.0246	0.0412
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.4649	0.7776
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0246	0.0515
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2992	0.5004
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.015	0.5978	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0246	0.5
Brugia malayi	hypothetical protein	0.0126	0.4954	0.8287
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.1052	0.792
Brugia malayi	acetyltransferase, GNAT family protein	0.015	0.5978	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.1052	0.1052
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0246	0.1854
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.1052	0.2201
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.1052	0.792
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.1329	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.1052	0.176
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.1167	1
Onchocerca volvulus	Huntingtin homolog	0.0126	0.4954	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0123	0.478	0.7996
Loa Loa (eye worm)	beta-lactamase	0.0038	0.1052	0.176
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1052	0.792
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0123	0.478	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.1329	1
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.1167	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.1052	0.176

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.198	Inhibition of electric eel AChE	ChEMBL.	20061157
IC50 (binding)	= 6.34 uM	Inhibition of electric eel AChE by Ellman's method	ChEMBL.	20061157
Inhibition (binding)	= 17 %	Inhibition of horse serum BChE at 40 uM by Ellman's method	ChEMBL.	20061157

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: CHEMBL598314

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1093561