TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.393 | Formula: C23H28BrN3
H donors: 1 H acceptors: 0 LogP: 6.1 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CC[n+]1ccc2c(c1)c(C)c1c(c2C)[nH]c2c1cccc2)CC.[Br-]
InChi: 1S/C23H27N3.BrH/c1-5-25(6-2)13-14-26-12-11-18-17(4)23-22(16(3)20(18)15-26)19-9-7-8-10-21(19)24-23;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChiKey: RWBJYVYDLLAHON-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

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	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0973	0.2741	0.2741
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1039	0.2933	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0018	0.0063
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1582	0.4515	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0737	0.2053	0.6852
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0737	0.2053	0.6852
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0038	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.012	0.0257	0.0876
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0038	0.0018	0.0063
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	0.0257	0.0876
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Leishmania major	pteridine reductase 1	0.0197	0.0482	0.0595
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	0.0257	0.0876
Echinococcus multilocularis	thymidylate synthase	0.1039	0.2933	0.2933
Entamoeba histolytica	hypothetical protein	0.0062	0.0089	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0046	0.0041	0.0139
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.0184	0.0627
Onchocerca volvulus		0.0033	0.0003	0.001
Loa Loa (eye worm)	hypothetical protein	0.0942	0.2652	0.9042
Loa Loa (eye worm)	hypothetical protein	0.011	0.0229	0.0779
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0737	0.2053	0.6852
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Schistosoma mansoni	aryl hydrocarbon receptor	0.0033	0.0004	0.0012
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.011	0.0227	0.0227
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0146	0.0499
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1039	0.2933	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Mycobacterium ulcerans	thymidylate synthase	0.1039	0.2933	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.0184	0.0184
Echinococcus multilocularis	geminin	0.0114	0.0241	0.0241
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1582	0.4515	1
Brugia malayi	Cytochrome P450 family protein	0.0046	0.0041	0.0139
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.3465	1	1
Schistosoma mansoni	cellular tumor antigen P53	0.0033	0.0005	0.0018
Schistosoma mansoni	dihydrofolate reductase	0.0737	0.2053	0.7001
Loa Loa (eye worm)	transcription factor SMAD2	0.0206	0.0509	0.1734
Schistosoma mansoni	hypothetical protein	0.0038	0.0018	0.0063
Schistosoma mansoni	hypothetical protein	0.0114	0.0241	0.0821
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.011	0.0227	0.0774
Schistosoma mansoni	hypothetical protein	0.0062	0.0089	0.0304
Onchocerca volvulus		0.1039	0.2933	1
Schistosoma mansoni	hypothetical protein	0.0114	0.0241	0.0821
Onchocerca volvulus		0.0033	0.0005	0.0018
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.0184	0.0184
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Brugia malayi	hypothetical protein	0.0494	0.1347	0.4593
Mycobacterium tuberculosis	Hypothetical protein	0.0494	0.1347	0.4326
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1582	0.4515	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0062	0.0089	0.0089
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Echinococcus multilocularis	survival motor neuron protein 1	0.0159	0.0373	0.0373
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0038	0.0018	0.0063
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0973	0.2741	0.9345
Echinococcus granulosus	survival motor neuron protein 1	0.0159	0.0373	0.0373
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.0184	0.0184
Echinococcus granulosus	geminin	0.0114	0.0241	0.0241
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.011	0.0227	0.0735
Brugia malayi	dihydrofolate reductase family protein	0.0737	0.2053	0.7001
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1582	0.4515	1
Echinococcus multilocularis	tumor protein p63	0.0228	0.0572	0.0572
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.0184	0.0627
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Schistosoma mansoni	hypothetical protein	0.0038	0.0018	0.0063
Echinococcus granulosus	dihydrofolate reductase	0.0737	0.2053	0.2053
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0973	0.2741	0.2741
Brugia malayi	thymidylate synthase	0.1039	0.2933	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.0146	0.0499
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Brugia malayi	hypothetical protein	0.0159	0.0373	0.127
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Schistosoma mansoni	survival motor neuron protein	0.0033	0.0003	0.001
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0102	0.0204	0.0695
Echinococcus granulosus	thymidylate synthase	0.1039	0.2933	0.2933
Echinococcus granulosus	GPCR family 2	0.0038	0.0018	0.0018
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0373	0.127
Schistosoma mansoni	single-minded	0.0033	0.0004	0.0012
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Trichomonas vaginalis	conserved hypothetical protein	0.0494	0.1347	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.0184	0.0627
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0033	0.0003	0.001
Schistosoma mansoni	hypothetical protein	0.0033	0.0003	0.001
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.0184	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0863	0.2422	0.8258
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Loa Loa (eye worm)	MH2 domain-containing protein	0.0206	0.0509	0.1734
Echinococcus multilocularis	GPCR, family 2	0.0038	0.0018	0.0018
Trichomonas vaginalis	conserved hypothetical protein	0.011	0.0227	0.0735
Brugia malayi	hypothetical protein	0.011	0.0229	0.0779
Schistosoma mansoni	hypothetical protein	0.0038	0.0018	0.0063
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0038	0.0018	0.0018
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.011	0.0227	0.0735
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.0184	0.0627
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1039	0.2933	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.0184	0.0184
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Entamoeba histolytica	hypothetical protein	0.0062	0.0089	0.5
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.011	0.0227	0.0227
Echinococcus multilocularis	dihydrofolate reductase	0.0737	0.2053	0.2053
Trypanosoma brucei	pteridine reductase 1	0.0195	0.0475	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0018	0.0063
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Brugia malayi	Latrophilin receptor protein 2	0.0038	0.0018	0.0063
Echinococcus granulosus	tumor protein p63	0.0228	0.0572	0.0572
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0062	0.0089	0.0089
Loa Loa (eye worm)	thymidylate synthase	0.1039	0.2933	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1582	0.4515	1
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.011	0.0227	0.0735
Chlamydia trachomatis	dihydrofolate reductase	0.0737	0.2053	0.5
Brugia malayi	MH2 domain containing protein	0.0206	0.0509	0.1734
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.011	0.0227	0.0774
Brugia malayi	PAS domain containing protein	0.0033	0.0004	0.0012
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0494	0.1347	0.2612
Brugia malayi	hypoxia-induced factor 1	0.0102	0.0204	0.0695
Brugia malayi	hypothetical protein	0.0062	0.0089	0.0304
Entamoeba histolytica	hypothetical protein	0.0062	0.0089	0.5
Entamoeba histolytica	hypothetical protein	0.0062	0.0089	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0038	0.0018	0.0018
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.012	0.0257	0.0876
Schistosoma mansoni	hypothetical protein	0.0082	0.0146	0.0499
Schistosoma mansoni	transcription factor LCR-F1	0.0062	0.0089	0.0304
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0005	0.0018
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.011	0.0227	0.0774
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0038	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.011	0.0227	0.0774
Loa Loa (eye worm)	dihydrofolate reductase	0.0737	0.2053	0.7001
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.011	0.0227	0.0735
Brugia malayi	Dihydrofolate reductase	0.0737	0.2053	0.7001
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1582	0.4515	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ratio (functional)	= 1.6	Ratio between brain tumor full panel [A] and sub panel [B]	ChEMBL.	8035425
TGI (functional)	= 2.7 uM	Concentration yielding an amount of cellular protein at the end of the incubation that is the same as at the beginning of the incubation in brain tumor sub panel	ChEMBL.	8035425
TGI (functional)	= 4.2 uM	Concentration yielding an amount of cellular protein at the end of the incubation that is the same as at the beginning of the incubation in full panel	ChEMBL.	8035425
TGI concentration (functional)	= 2.7 uM	Concentration yielding an amount of cellular protein at the end of the incubation that is the same as at the beginning of the incubation in brain tumor sub panel	ChEMBL.	8035425
TGI concentration (functional)	= 4.2 uM	Concentration yielding an amount of cellular protein at the end of the incubation that is the same as at the beginning of the incubation in full panel	ChEMBL.	8035425
TGI correlation coefficient (functional)	= 0.66	TGI correlation coefficient value of the compound	ChEMBL.	8035425

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: CHEMBL67593

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 114348