TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 553.466 | Formula: C24H29BrN2O6S
H donors: 0 H acceptors: 3 LogP: 5.72 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2sc(cc2cc1OC)C(=O)CCC1CC[N+](CC1)(C)Cc1ccc(o1)[N+](=O)[O-].[Br-]
InChi: 1S/C24H29N2O6S.BrH/c1-26(15-18-5-7-24(32-18)25(28)29)10-8-16(9-11-26)4-6-19(27)23-13-17-12-20(30-2)21(31-3)14-22(17)33-23;/h5,7,12-14,16H,4,6,8-11,15H2,1-3H3;1H/q+1;/p-1
InChiKey: BRJAPAZXRLKUHQ-UHFFFAOYSA-M

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	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 multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	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 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
Loa Loa (eye worm)	hypothetical 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 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
Echinococcus multilocularis	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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	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 japonicum	Acetylcholinesterase 1 precursor, putative	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tyrosine kinase	0.0209	0.0659	0.0679
Schistosoma mansoni	metabotropic glutamate receptor	0.0209	0.0659	0.0679
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Schistosoma mansoni	glutamate receptor AMPA	0.0891	0.4204	0.4334
Echinococcus granulosus	nmda type glutamate receptor	0.1058	0.5072	0.5072
Loa Loa (eye worm)	MH2 domain-containing protein	0.0261	0.0931	0.1665
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.11	0.5288	0.5288
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0891	0.4204	0.4204
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0407	0.169	0.169
Schistosoma mansoni	ATP-binding cassette transporter	0.0891	0.4204	0.4334
Brugia malayi	Glutamate receptor 1 precursor	0.1159	0.5592	1
Echinococcus multilocularis	glutamate receptor 2	0.1159	0.5592	0.5592
Echinococcus multilocularis	nmda type glutamate receptor	0.1058	0.5072	0.5072
Echinococcus granulosus	glutamate receptor 4	0.0267	0.0963	0.0963
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0209	0.0659	0.0659
Brugia malayi	metabotropic glutamate receptor type 2	0.0209	0.0659	0.1178
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0147	0.034	0.0608
Echinococcus granulosus	glutamate receptor 2	0.1367	0.6676	0.6676
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0751	0.3473	0.5
Loa Loa (eye worm)	glutamate receptor	0.0209	0.0659	0.1178
Loa Loa (eye worm)	hypothetical protein	0.0147	0.034	0.0608
Echinococcus multilocularis	NMDA receptor	0.0407	0.169	0.169
Echinococcus granulosus	tyrosine kinase	0.0209	0.0659	0.0659
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0751	0.3473	0.5
Brugia malayi	MH2 domain containing protein	0.0261	0.0931	0.1665
Echinococcus multilocularis	tyrosine kinase	0.0209	0.0659	0.0659
Schistosoma mansoni	glutamate receptor NMDA	0.195	0.9701	1
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0407	0.169	0.169
Echinococcus granulosus	glutamate receptor NMDA	0.085	0.3987	0.3987
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0209	0.0659	0.0659
Schistosoma mansoni	glutamate receptor NMDA	0.0891	0.4204	0.4334
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.1158	0.5587	0.5587
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Schistosoma mansoni	glutamate receptor AMPA	0.0891	0.4204	0.4334
Brugia malayi	Glutamate receptor 2 precursor	0.1159	0.5592	1
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Brugia malayi	Pre-SET motif family protein	0.0247	0.0859	0.1536
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0147	0.034	0.0608
Chlamydia trachomatis	glutamine binding protein	0.0751	0.3473	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.08	0.3729	0.3729
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.11	0.5288	0.5288
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0209	0.0659	0.1178
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0247	0.0859	0.1536
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0963	0.1722
Schistosoma mansoni	hypothetical protein	0.0101	0.0098	0.0101
Trypanosoma cruzi	extracellular receptor, putative	0.0209	0.0659	0.5
Entamoeba histolytica	hypothetical protein	0.0209	0.0659	0.5
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0209	0.0659	0.0659
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0209	0.0659	0.1178
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.11	0.5288	0.5288
Echinococcus multilocularis	glutamate receptor 4	0.0267	0.0963	0.0963
Brugia malayi	latrophilin 2 splice variant baaae	0.0101	0.0098	0.0175
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0209	0.0659	0.1178
Schistosoma mansoni	hypothetical protein	0.0407	0.169	0.1742
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0209	0.0659	0.1178
Brugia malayi	Receptor family ligand binding region containing protein	0.0209	0.0659	0.1178
Schistosoma mansoni	glutamate receptor kainate	0.0891	0.4204	0.4334
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0751	0.3473	0.5
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0751	0.3473	0.5
Brugia malayi	hypothetical protein	0.0209	0.0659	0.1178
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0751	0.3473	0.5
Echinococcus granulosus	receptor type guanylyl cyclase	0.0209	0.0659	0.0659
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0407	0.169	0.169
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0963	0.1722
Brugia malayi	Guanylyl cyclase protein 23	0.0209	0.0659	0.1178
Echinococcus multilocularis	glutamate receptor 2	0.096	0.4562	0.4562
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.11	0.5288	0.5288
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0209	0.0659	0.1178
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0407	0.169	0.169
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0209	0.0659	0.0659
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.1367	0.6676	0.6676
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.11	0.5288	0.5288
Schistosoma mansoni	tyrosine kinase	0.0209	0.0659	0.0679
Schistosoma mansoni	glutamate receptor kainate	0.0891	0.4204	0.4334
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0891	0.4204	0.4204
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0674	0.3078	0.3078
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0147	0.034	0.0608
Echinococcus granulosus	glutamate receptor 1	0.0267	0.0963	0.0963
Echinococcus multilocularis	nmda type glutamate receptor	0.2007	1	1
Loa Loa (eye worm)	glutamate receptor 1	0.1159	0.5592	1
Echinococcus multilocularis	glutamate receptor NMDA	0.085	0.3987	0.3987
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0209	0.0659	0.1178
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0963	0.1722
Loa Loa (eye worm)	glutamate receptor 2	0.0891	0.4204	0.7517
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0098	0.0175
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0209	0.0659	0.0659
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0209	0.0659	0.0659
Schistosoma mansoni	glutamate receptor kainate	0.0891	0.4204	0.4334
Brugia malayi	Receptor family ligand binding region containing protein	0.0209	0.0659	0.1178
Trichomonas vaginalis	set domain proteins, putative	0.0281	0.1036	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.1367	0.6676	0.6676
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0407	0.169	0.169
Echinococcus multilocularis	glutamate receptor 2	0.1367	0.6676	0.6676
Loa Loa (eye worm)	hypothetical protein	0.0209	0.0659	0.1178
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0209	0.0659	0.1178
Echinococcus granulosus	glutamate receptor 2	0.096	0.4562	0.4562
Schistosoma mansoni	protein kinase	0.0209	0.0659	0.0679
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0209	0.0659	0.1178
Loa Loa (eye worm)	transcription factor SMAD2	0.0261	0.0931	0.1665
Schistosoma mansoni	metabotropic glutamate receptor	0.0209	0.0659	0.0679
Leishmania major	extracellular receptor, putative	0.0209	0.0659	0.5
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0209	0.0659	0.0659
Onchocerca volvulus		0.0281	0.1036	1
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0674	0.3078	0.3078
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.11	0.5288	0.5288

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.032 uM	Concentration required for the inhibition of acetylcholinesterase	ChEMBL.	12182862
IC50 (binding)	= 0.032 uM	Concentration required for the inhibition of acetylcholinesterase	ChEMBL.	12182862
S	= 0.6 mg ml-1	Aqueous solubility	ChEMBL.	12182862

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: CHEMBL313271

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 138509