TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 523.632 | Formula: C29H51BrN2O
H donors: 0 H acceptors: 1 LogP: 9.71 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCCCCCCC(=O)N1CC[N+](CC1)(CC)Cc1ccccc1.[Br-]
InChi: 1S/C29H51N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-29(32)30-23-25-31(4-2,26-24-30)27-28-20-17-16-18-21-28;/h16-18,20-21H,3-15,19,22-27H2,1-2H3;1H/q+1;/p-1
InChiKey: OASZFFRGCRVRRD-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	cyclin dependent kinase 1	0.0085	0.0826	0.0826
Brugia malayi	cell division control protein 2 homolog	0.0085	0.0826	0.0826
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.4539	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0157	0.196	0.7969
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0105	0.1144	0.1144
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0012	0.0012
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0085	0.0828	0.1616
Brugia malayi	Pre-SET motif family protein	0.0228	0.3087	0.3087
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0178	0.23	0.23
Echinococcus multilocularis	cyclin dependent kinase 5	0.0085	0.0826	0.0826
Schistosoma mansoni	serine/threonine protein kinase	0.0085	0.0826	0.0826
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0074	0.0662	0.0662
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0178	0.23	0.305
Brugia malayi	Protein kinase domain containing protein	0.0085	0.0826	0.0826
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0085	0.0826	0.0826
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0305	0.4291	1
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0072	0.0627	0.0149
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0421	0.611	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0106	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0627	0.0627
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0545	0.0545
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0178	0.23	0.23
Echinococcus granulosus	cyclin dependent kinase 1	0.0085	0.0826	0.0826
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0072	0.0627	0.0471
Loa Loa (eye worm)	prolyl oligopeptidase	0.0668	1	1
Plasmodium falciparum	protein kinase 5	0.0085	0.0826	0.387
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0072	0.0627	0.1462
Trypanosoma cruzi	cdc2-related kinase 1	0.0085	0.0826	0.0362
Trichomonas vaginalis	CMGC family protein kinase	0.0085	0.0826	0.0507
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0645	0.0645
Echinococcus granulosus	lysine specific demethylase 5A	0.0039	0.0106	0.0106
Echinococcus granulosus	carboxylesterase 5A	0.0073	0.0645	0.0645
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0072	0.0627	0.0627
Trypanosoma cruzi	GMP reductase	0.0178	0.23	0.305
Onchocerca volvulus		0.0033	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0359	0.0359
Brugia malayi	hypothetical protein	0.0233	0.3161	0.3161
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0085	0.0085
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0421	0.611	0.611
Trichomonas vaginalis	CMGC family protein kinase	0.0085	0.0826	0.0507
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.4539	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0039	0.0106	0.0106
Trichomonas vaginalis	set domain proteins, putative	0.026	0.3583	0.7557
Echinococcus granulosus	cyclin dependent kinase 5	0.0085	0.0826	0.0826
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0072	0.0627	0.0149
Trypanosoma cruzi	cdc2-related kinase 1	0.0085	0.0826	0.0362
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0106	0.0106
Trypanosoma cruzi	cdc2-related kinase 3	0.0085	0.0826	0.0362
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0085	0.0826	0.0826
Trypanosoma cruzi	GMP reductase	0.0178	0.23	0.305
Leishmania major	oligopeptidase b	0.0072	0.0627	0.0149
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0178	0.23	0.23
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0421	0.611	1
Mycobacterium tuberculosis	Probable peptidase	0.0072	0.0627	0.0471
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0085	0.0826	0.0826
Brugia malayi	prolyl oligopeptidase family protein	0.0072	0.0627	0.0627
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0545	0.0545
Trichomonas vaginalis	CMGC family protein kinase	0.0085	0.0826	0.0507
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0094	0.0969	0.2041
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0012	0.0028
Giardia lamblia	Kinase, CMGC CDK	0.0085	0.0826	0.1819
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.4539	1
Loa Loa (eye worm)	STAT protein	0.0311	0.4394	0.4394
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0157	0.196	0.8065
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0072	0.0627	0.0627
Brugia malayi	prolyl oligopeptidase family protein	0.0072	0.0627	0.0627
Onchocerca volvulus		0.026	0.3583	0.3583
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0178	0.23	0.305
Plasmodium vivax	hypothetical protein, conserved	0.0072	0.0627	0.2941
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0668	1	1
Brugia malayi	jmjC domain containing protein	0.0039	0.0106	0.0106
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0421	0.611	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.4539	1
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0074	0.0662	0.0662
Leishmania major	guanosine monophosphate reductase	0.0178	0.23	0.3154
Echinococcus granulosus	jumonji domain containing protein	0.0045	0.0197	0.0197
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0085	0.0826	0.0505
Schistosoma mansoni	hypothetical protein	0.0037	0.0085	0.0085
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0178	0.23	1
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0072	0.0627	0.1382
Loa Loa (eye worm)	carboxylesterase	0.0073	0.0645	0.0645
Echinococcus multilocularis	prolyl endopeptidase	0.0072	0.0627	0.0627
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0012	0.0012
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0668	1	1
Loa Loa (eye worm)	hypothetical protein	0.0188	0.2446	0.2446
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0072	0.0627	0.0471
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0085	0.0826	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0233	0.3161	0.3161
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0085	0.0826	0.1924
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0311	0.4394	0.4394
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0072	0.0627	0.0627
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.0545	0.0545
Schistosoma mansoni	serine/threonine protein kinase	0.0085	0.0826	0.0826
Toxoplasma gondii	IMP dehydrogenas	0.0178	0.23	0.5359
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0627	0.0627
Toxoplasma gondii	prolyl endopeptidase	0.0072	0.0627	0.1462
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0168	0.2133	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0073	0.0645	0.0645
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0072	0.0627	0.0627
Brugia malayi	Carboxylesterase family protein	0.0073	0.0645	0.0645
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0178	0.23	0.23
Giardia lamblia	Kinase, CMGC CDK	0.0085	0.0826	0.1819
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.4539	1
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0178	0.23	0.23
Brugia malayi	Pre-SET motif family protein	0.0033	0.0012	0.0012
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0085	0.0826	0.0505
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0178	0.23	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.4539	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0321	0.4539	1
Echinococcus multilocularis	carboxylesterase 5A	0.0073	0.0645	0.0645
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0178	0.23	1
Loa Loa (eye worm)	GMP reductase	0.0074	0.0662	0.0662
Echinococcus multilocularis	cyclin dependent kinase 1	0.0085	0.0826	0.0826
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0178	0.23	0.3154
Echinococcus multilocularis	cyclin dependent kinase	0.0085	0.0826	0.0826
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.4539	1
Echinococcus granulosus	prolyl endopeptidase	0.0072	0.0627	0.0627
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.0106	0.0106
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0168	0.2133	1
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0668	1	1
Toxoplasma gondii	hypothetical protein	0.0072	0.0627	0.1462
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.0536	0.0536
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0085	0.0828	0.1201
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0012	0.0012
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0321	0.4539	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0085	0.0826	0.0507
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0811	0.0811
Echinococcus granulosus	acetylcholinesterase	0.0073	0.0645	0.0645
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0178	0.23	1
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0421	0.611	1
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0178	0.23	0.305
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0668	1	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0085	0.0826	0.0362
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0073	0.0645	0.0645
Toxoplasma gondii	aldehyde dehydrogenase	0.0067	0.0545	0.1269
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0157	0.196	0.8065
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0072	0.0627	0.0627
Echinococcus multilocularis	acetylcholinesterase	0.0073	0.0645	0.0645
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0357	0.0357
Plasmodium falciparum	peptidase, putative	0.0072	0.0627	0.2941
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0072	0.0627	0.1382
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0645	0.0645
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0105	0.1144	0.1144
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0627	0.000000039343
Giardia lamblia	Fructose-bisphosphate aldolase	0.0321	0.4539	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.4539	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0085	0.0085
Brugia malayi	prolyl oligopeptidase family protein	0.0072	0.0627	0.0627
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0357	0.0357
Echinococcus granulosus	cyclin dependent kinase	0.0085	0.0826	0.0826
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0178	0.23	0.305
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0072	0.0627	0.0627
Brugia malayi	Carboxylesterase family protein	0.0073	0.0645	0.0645
Plasmodium vivax	protein kinase Crk2	0.0085	0.0826	0.387
Entamoeba histolytica	cell division protein kinase 2, putative	0.0085	0.0826	0.0507
Onchocerca volvulus	Putative GMP reductase	0.0074	0.0662	0.0662
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0357	0.0357
Trypanosoma brucei	cdc2-related kinase 3	0.0085	0.0826	0.0362
Echinococcus multilocularis	jumonji domain containing protein	0.0045	0.0197	0.0197
Loa Loa (eye worm)	prolyl oligopeptidase	0.0072	0.0627	0.0627
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0012	0.0012
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0421	0.611	0.611
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0627	0.000000039343
Echinococcus granulosus	acylamino acid releasing enzyme	0.0072	0.0627	0.0627
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0012	0.0012
Schistosoma mansoni	jumonji domain containing protein	0.0083	0.0806	0.0806
Trypanosoma brucei	GMP reductase	0.0178	0.23	0.305
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0168	0.2133	0.9052
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.0545	0.0545
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0094	0.0969	0.2416
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0421	0.611	0.611
Plasmodium vivax	SET domain protein, putative	0.0033	0.0012	0.0056
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0012	0.0012
Echinococcus multilocularis	acetylcholinesterase	0.0073	0.0645	0.0645
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0012	0.0012
Brugia malayi	jmjC domain containing protein	0.0105	0.1144	0.1144
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0421	0.611	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0321	0.4539	0.5
Trypanosoma brucei	cdc2-related kinase 1	0.0085	0.0826	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0357	0.0357
Echinococcus granulosus	acetylcholinesterase	0.0073	0.0645	0.0645
Brugia malayi	prolyl oligopeptidase family protein	0.0421	0.611	0.611
Brugia malayi	GMP reductase	0.0074	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0012	0.0012
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0228	0.3087	0.3087

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 0.46 uM	Growth inhibition of human NUGC3 cells by sulforhodamine B assay	ChEMBL.	21543141
GI50 (functional)	= 0.55 uM	Growth inhibition of human PC3 cells by sulforhodamine B assay	ChEMBL.	21543141
GI50 (functional)	= 0.92 uM	Growth inhibition of human ACHN cells by sulforhodamine B assay	ChEMBL.	21543141
GI50 (functional)	= 1.16 uM	Growth inhibition of human MDA-MB-231 cells by sulforhodamine B assay	ChEMBL.	21543141
GI50 (functional)	= 1.76 uM	Growth inhibition of human NCI-H23 cells by sulforhodamine B assay	ChEMBL.	21543141

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: CHEMBL1797165

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 990134