TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 295.218 | Formula: C14H19BrN2
H donors: 0 H acceptors: 0 LogP: 3.36 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)C[N+]1=CN2C(C1)CCCC2.[Br-]
InChi: 1S/C14H19N2.BrH/c1-2-6-13(7-3-1)10-15-11-14-8-4-5-9-16(14)12-15;/h1-3,6-7,12,14H,4-5,8-11H2;1H/q+1;/p-1
InChiKey: VXXXXITXNRJZMT-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
Loa Loa (eye worm)	hypothetical protein	0.0829	0.0516	0.2423
Leishmania major	hypothetical protein, conserved	0.355	0.3545	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0879	0.0572	0.1613
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Plasmodium vivax	hypothetical protein	0.0366	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1902	0.1711	0.1711
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Brugia malayi	FAT domain containing protein	0.0829	0.0516	0.1404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.1586	0.1359	0.3698
Plasmodium vivax	hypothetical protein, conserved	0.0366	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0707	0.038	0.1782
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.1073	0.0787	0.2142
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1902	0.1711	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.0787	0.3696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0366	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.0787	0.3696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Schistosoma mansoni	fkbp-rapamycin associated protein	0.1073	0.0787	0.2142
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0366	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Loa Loa (eye worm)	hypothetical protein	0.0376	0.0011	0.0054
Trichomonas vaginalis	conserved hypothetical protein	0.1195	0.0924	0.4337
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.1073	0.0787	0.0787
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1902	0.1711	1
Mycobacterium leprae	conserved hypothetical protein	0.0366	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.0787	0.3696
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0366	0	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1902	0.1711	0.4656
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1902	0.1711	0.4656
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0829	0.0516	0.0516
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1195	0.0924	0.4337
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Schistosoma mansoni	hypothetical protein	0.0829	0.0516	0.1404
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.3666	0.3675	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.1586	0.1359	0.638
Entamoeba histolytica	protein kinase rad3, putative	0.1073	0.0787	0.4601
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1586	0.1359	0.3698
Loa Loa (eye worm)	phosphatidylinositol 3	0.2279	0.213	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1902	0.1711	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1902	0.1711	0.8033
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1902	0.1711	0.4826
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1902	0.1711	0.4656
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.1195	0.0924	0.5399
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.3666	0.3675	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1902	0.1711	0.4656
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0366	0	0.5
Onchocerca volvulus		0.0366	0	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.1586	0.1359	0.3698
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.9346	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1449	0.1206	0.5663
Toxoplasma gondii	FATC domain-containing protein	0.1586	0.1359	0.7942
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0879	0.0572	0.1556
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.3666	0.3675	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1586	0.1359	0.638
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.2279	0.213	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0829	0.0516	0.0516
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1902	0.1711	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1195	0.0924	0.4337
Onchocerca volvulus		0.0366	0	0.5
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0366	0	0.5
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.3666	0.3675	0.3675
Loa Loa (eye worm)	hypothetical protein	0.122	0.0951	0.4466
Trichomonas vaginalis	conserved hypothetical protein	0.0829	0.0516	0.2423
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Loa Loa (eye worm)	hypothetical protein	0.0376	0.0011	0.0054
Echinococcus granulosus	serine protein kinase ATM	0.1586	0.1359	0.1359
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1073	0.0787	0.2142
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0366	0	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1902	0.1711	0.8033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1902	0.1711	0.8033
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1902	0.1711	0.1711
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Echinococcus multilocularis	serine protein kinase ATM	0.1586	0.1359	0.1359
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.1073	0.0787	0.0787
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1902	0.1711	0.8033
Loa Loa (eye worm)	hypothetical protein	0.1073	0.0787	0.3696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Loa Loa (eye worm)	phosphatidylinositol 3	0.1902	0.1711	0.8033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.0787	0.3696
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1902	0.1711	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.0787	0.3696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.122	0.0951	0.2589
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Loa Loa (eye worm)	hypothetical protein	0.1195	0.0924	0.4337
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.3666	0.3675	0.3675
Trichomonas vaginalis	conserved hypothetical protein	0.0707	0.038	0.1782
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033
Giardia lamblia	GTOR	0.1902	0.1711	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.1902	0.1711	0.4656
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2279	0.213	1
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0366	0	0.5
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.2279	0.213	0.6008
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1902	0.1711	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.0787	0.3696
Entamoeba histolytica	hypothetical protein	0.1586	0.1359	0.7942
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.3666	0.3675	1
Trypanosoma cruzi	hypothetical protein, conserved	0.3184	0.3137	0.8538
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.1449	0.1206	0.705
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0366	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1902	0.1711	0.8033

Activities

Activity type	Activity value	Assay description	Source	Reference
LD50 (ADMET)	= 907 mg kg-1	Acute toxicity in po dosed Swiss albino mouse after 24 hrs	ChEMBL.	21543140
MIC (functional)	> 400 ug ml-1	Antimicrobial activity against Escherichia coli ATCC 8739 after 18 hrs by microdilution method	ChEMBL.	21543140
MIC (functional)	> 400 ug ml-1	Antifungal activity against Candida albicans ATCC 10231 after 18 hrs by microdilution method	ChEMBL.	21543140

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: CHEMBL1795363

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 982648