TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 459.219 | Formula: C18H25Br2N3O
H donors: 1 H acceptors: 1 LogP: 5.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C/c1cc[n+](cc1)CCC[n+]1ccc(cc1)C(C)(C)C.[Br-].[Br-]
InChi: 1S/C18H24N3O.2BrH/c1-18(2,3)17-7-13-21(14-8-17)10-4-9-20-11-5-16(6-12-20)15-19-22;;/h5-8,11-15H,4,9-10H2,1-3H3;2*1H/q+1;;/p-1
InChiKey: BFWTVFNFUDWVNC-UHFFFAOYSA-M

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cathepsin b	0.0932	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0932	1	1
Brugia malayi	Cathepsin L-like precursor	0.0606	0.6391	0.6391
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Leishmania major	cathepsin L-like protease	0.0606	0.6391	1
Brugia malayi	Cathepsin L-like precursor	0.0606	0.6391	0.6391
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Onchocerca volvulus		0.0606	0.6391	1
Onchocerca volvulus	Cathepsin L homolog	0.0606	0.6391	1
Echinococcus granulosus	cathepsin l1	0.0606	0.6391	0.592
Plasmodium vivax	unspecified product	0.0324	0.3277	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1154	0.1154
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0132	0.1154	0.1154
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Echinococcus multilocularis	cysteine protease	0.0606	0.6391	0.592
Echinococcus multilocularis	cathepsin b	0.0932	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0379	0.389	0.5224
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Leishmania major	cathepsin L-like protease	0.0606	0.6391	1
Brugia malayi	Cathepsin L-like precursor	0.0606	0.6391	0.6391
Loa Loa (eye worm)	hypothetical protein	0.0192	0.1818	0.1818
Entamoeba histolytica	cysteine proteinase, putative	0.0324	0.3277	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.0414	0.4268	0.352
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0324	0.3277	0.24
Echinococcus granulosus	cysteine protease	0.0324	0.3277	0.24
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Onchocerca volvulus		0.0606	0.6391	1
Loa Loa (eye worm)	hypothetical protein	0.0192	0.1818	0.1818
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0379	0.389	0.3093
Trypanosoma cruzi	cysteine peptidase, putative	0.0606	0.6391	0.592
Entamoeba histolytica	cysteine protease, putative	0.0606	0.6391	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0606	0.6391	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0192	0.1818	0.0751
Entamoeba histolytica	cysteine proteinase 1, putative	0.0324	0.3277	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0606	0.6391	0.592
Brugia malayi	Cathepsin L-like precursor	0.0606	0.6391	0.6391
Onchocerca volvulus		0.0606	0.6391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Toxoplasma gondii	cathepsin B	0.0379	0.389	0.5224
Brugia malayi	Papain family cysteine protease containing protein	0.0324	0.3277	0.3277
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Entamoeba histolytica	cysteine proteinase, putative	0.0606	0.6391	1
Echinococcus multilocularis	cysteine protease	0.0606	0.6391	0.592
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Leishmania major	cathepsin L-like protease	0.0606	0.6391	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0932	1	1
Plasmodium vivax	vivapain-2	0.0606	0.6391	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0932	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0606	0.6391	0.592
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Brugia malayi	Cathepsin L-like precursor	0.0606	0.6391	0.6391
Plasmodium vivax	unspecified product	0.0192	0.1818	0.1269
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0132	0.1154	0.1154
Loa Loa (eye worm)	hypothetical protein	0.0606	0.6391	0.6391
Trypanosoma cruzi	cysteine peptidase, putative	0.0606	0.6391	0.592
Trypanosoma cruzi	cysteine proteinase, putative	0.0324	0.3277	0.24
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0606	0.6391	0.592
Leishmania major	cathepsin L-like protease	0.0606	0.6391	1
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Brugia malayi	cathepsin L precursor	0.0132	0.1154	0.1154
Echinococcus multilocularis	cathepsin L	0.0324	0.3277	0.24
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0606	0.6391	0.592
Brugia malayi	Cathepsin L-like precursor	0.0414	0.4268	0.4268
Entamoeba histolytica	cysteine proteinase, putative	0.0324	0.3277	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Loa Loa (eye worm)	cysteine protease	0.0606	0.6391	0.6391
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1154	0.1154
Onchocerca volvulus	Cathepsin F homolog	0.0606	0.6391	1
Loa Loa (eye worm)	hypothetical protein	0.0932	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Leishmania major	cathepsin L-like protease	0.0606	0.6391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0606	0.6391	0.592
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0324	0.3277	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0606	0.6391	0.6391
Giardia lamblia	Cathepsin B precursor	0.0379	0.389	1
Onchocerca volvulus	Cathepsin L homolog	0.0606	0.6391	1
Brugia malayi	cathepsin L-like precursor	0.0414	0.4268	0.4268
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Loa Loa (eye worm)	hypothetical protein	0.0192	0.1818	0.1818
Loa Loa (eye worm)	hypothetical protein	0.0414	0.4268	0.4268
Trypanosoma cruzi	cruzipain precursor, putative	0.0606	0.6391	0.592
Brugia malayi	Papain family cysteine protease containing protein	0.0132	0.1154	0.1154
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0606	0.6391	0.6391
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0132	0.1154	0.1154
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0606	0.6391	0.592
Leishmania major	cathepsin L-like protease	0.0606	0.6391	1
Leishmania major	cysteine peptidase A (CPA)	0.0606	0.6391	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0606	0.6391	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0324	0.3277	0.24
Plasmodium vivax	vivapain-1	0.0324	0.3277	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.3277	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1154	0.1154
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0414	0.4268	0.352
Brugia malayi	Cathepsin L-like precursor	0.0192	0.1818	0.1818
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Onchocerca volvulus		0.0414	0.4268	0.5946
Brugia malayi	cathepsin L-like cysteine proteinase	0.0132	0.1154	0.1154
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Giardia lamblia	Cathepsin B precursor	0.0379	0.389	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0414	0.4268	0.4268
Brugia malayi	Papain family cysteine protease containing protein	0.0324	0.3277	0.3277
Entamoeba histolytica	cysteine proteinase, putative	0.0324	0.3277	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0132	0.1154	0.1154
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0606	0.6391	0.592
Entamoeba histolytica	cysteine proteinase, putative	0.0606	0.6391	1
Echinococcus granulosus	cathepsin b	0.0932	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0414	0.4268	0.5946
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0379	0.389	0.3093
Trypanosoma cruzi	cysteine peptidase, putative	0.0324	0.3277	0.24
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0414	0.4268	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0606	0.6391	1
Loa Loa (eye worm)	hypothetical protein	0.0414	0.4268	0.4268
Brugia malayi	Papain family cysteine protease containing protein	0.0132	0.1154	0.1154
Loa Loa (eye worm)	cathepsin B	0.0379	0.389	0.389
Plasmodium vivax	vivapain-3	0.0324	0.3277	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0606	0.6391	0.592
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0606	0.6391	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0932	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0324	0.3277	0.24
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0132	0.1154	0.1154
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Onchocerca volvulus		0.0606	0.6391	1
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1154	0.1154
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0414	0.4268	0.5946
Entamoeba histolytica	cysteine proteinase, putative	0.0324	0.3277	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.0132	0.1154	0.1154
Brugia malayi	Papain family cysteine protease containing protein	0.0606	0.6391	0.6391
Toxoplasma gondii	cathepsin CPL	0.0606	0.6391	1
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Plasmodium vivax	vivapain-2	0.0606	0.6391	1
Brugia malayi	Cathepsin L-like precursor	0.0606	0.6391	0.6391
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0132	0.1154	0.1154
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1154	0.1154
Brugia malayi	cathepsin F-like cysteine proteinase	0.0192	0.1818	0.1818
Trypanosoma cruzi	cysteine peptidase, putative	0.0606	0.6391	0.592
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0606	0.6391	0.592
Echinococcus granulosus	cathepsin l1	0.0414	0.4268	0.352
Loa Loa (eye worm)	fibroinase	0.0606	0.6391	0.6391
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0324	0.3277	0.24
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.3277	0.4054
Echinococcus granulosus	cathepsin L	0.0324	0.3277	0.24
Giardia lamblia	Cathepsin B precursor	0.0379	0.389	1
Leishmania major	cathepsin L-like protease	0.0606	0.6391	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0324	0.3277	0.24
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Leishmania major	cathepsin L-like protease	0.0606	0.6391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0606	0.6391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0606	0.6391	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0932	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0324	0.3277	0.24
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0379	0.389	0.1968
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0606	0.6391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Brugia malayi	Cathepsin L-like precursor	0.0414	0.4268	0.4268
Entamoeba histolytica	cysteine protease, putative	0.0324	0.3277	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0192	0.1818	0.0751
Onchocerca volvulus		0.0606	0.6391	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0192	0.1818	0.1818
Onchocerca volvulus		0.0606	0.6391	1
Schistosoma mansoni	cathepsin s	0.0192	0.1818	0.0751
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0324	0.3277	0.24
Echinococcus granulosus	cathepsin b	0.0932	1	1
Loa Loa (eye worm)	hypothetical protein	0.0414	0.4268	0.4268
Onchocerca volvulus		0.0606	0.6391	1
Loa Loa (eye worm)	ctsf protein	0.0606	0.6391	0.6391
Brugia malayi	Papain family cysteine protease containing protein	0.0132	0.1154	0.1154
Entamoeba histolytica	cysteine proteinase 2	0.0324	0.3277	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1
Brugia malayi	fibroinase precursor	0.0132	0.1154	0.1154
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0192	0.1818	0.1818
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1154	0.1154
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0606	0.6391	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0.1 %	Reactivation of DEP-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 0.6 %	Reactivation of POX-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 1.1 %	Reactivation of DEP-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 3.4 %	Reactivation of GA-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 4.9 %	Reactivation of MePOX-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 5.3 %	Reactivation of GA-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 6.8 %	Reactivation of MePOX-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 16.7 %	Reactivation of POX-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642

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: CHEMBL1644322

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 1461495