TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.287 | Formula: C15H24BrN5O2
H donors: 2 H acceptors: 0 LogP: 2.82 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NC1=NC(=N)N(C(N1)(C)C)OCCCOc1ccccc1C.Br
InChi: 1S/C15H23N5O2.BrH/c1-11-7-4-5-8-12(11)21-9-6-10-22-20-14(17)18-13(16)19-15(20,2)3;/h4-5,7-8H,6,9-10H2,1-3H3,(H4,16,17,18,19);1H
InChiKey: RJWUVAKIYOUSKL-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	lysine specific histone demethylase 1A	0.0148	0.0431	0.0372
Echinococcus multilocularis		0.0346	0.1304	0.125
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0357	0.1353	0.13
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0237	0.036
Onchocerca volvulus		0.0639	0.2592	0.431
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0148	0.0431	0.0917
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0357	0.1353	0.13
Leishmania major	UDP-galactopyranose mutase	0.0148	0.0431	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0691	0.2821	0.6006
Entamoeba histolytica	hypothetical protein	0.0109	0.0262	0.5
Loa Loa (eye worm)	matrixin family protein	0.1417	0.6015	0.9146
Echinococcus multilocularis	insulin receptor	0.0357	0.1353	0.13
Brugia malayi	Hemopexin family protein	0.0906	0.3767	0.5687
Entamoeba histolytica	hypothetical protein	0.0109	0.0262	0.5
Brugia malayi	SWIRM domain containing protein	0.0148	0.0431	0.0568
Onchocerca volvulus		0.0906	0.3767	0.6262
Schistosoma mansoni	transcription factor LCR-F1	0.0109	0.0262	0.0558
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0148	0.0431	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.1118	0.4698	0.4665
Onchocerca volvulus	Matrilysin homolog	0.0639	0.2592	0.431
Brugia malayi	Protein kinase domain containing protein	0.0357	0.1353	0.1983
Brugia malayi	hypothetical protein	0.0148	0.0431	0.0568
Echinococcus granulosus	epidermal growth factor receptor	0.0601	0.2423	0.2377
Plasmodium vivax	hypothetical protein, conserved	0.0148	0.0431	0.5
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0431	0.0655
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0778	0.3205	0.3505
Schistosoma mansoni	tyrosine kinase	0.0594	0.2395	0.5099
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0148	0.0431	0.0372
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.0237	0.027
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.2095	0.8994	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0148	0.0431	0.5
Brugia malayi	Matrixin family protein	0.0639	0.2592	0.3885
Echinococcus granulosus	microtubule associated protein 2	0.0691	0.2821	0.2777
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0639	0.2592	0.5519
Schistosoma mansoni	amine oxidase	0.0148	0.0431	0.0917
Brugia malayi	hypothetical protein	0.0237	0.0824	0.117
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0148	0.0431	0.0372
Entamoeba histolytica	hypothetical protein	0.0109	0.0262	0.5
Loa Loa (eye worm)	matrix metalloproteinase	0.0639	0.2592	0.3942
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0151	0.0447	0.0593
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0148	0.0431	0.5
Brugia malayi	Matrixin family protein	0.1545	0.6577	1
Brugia malayi	Matrixin family protein	0.0639	0.2592	0.3885
Schistosoma mansoni	tyrosine kinase	0.0594	0.2395	0.5099
Plasmodium falciparum	protoporphyrinogen oxidase	0.0148	0.0431	0.5
Loa Loa (eye worm)	hypothetical protein	0.0639	0.2592	0.3942
Schistosoma mansoni	hypothetical protein	0.0906	0.3767	0.8019
Schistosoma mansoni	hypothetical protein	0.0103	0.0237	0.0504
Schistosoma mansoni	tyrosine kinase	0.0357	0.1353	0.288
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0061	0.013
Onchocerca volvulus	Matrix metalloproteinase homolog	0.1417	0.6015	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0109	0.0262	0.0202
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0934	0.389	0.828
Echinococcus multilocularis		0.0148	0.0431	0.0372
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1947	0.8345	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0151	0.0447	0.0593
Echinococcus granulosus	tumor protein p63	0.0338	0.127	0.1217
Onchocerca volvulus	Matrilysin homolog	0.1417	0.6015	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.2095	0.8994	1
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0824	0.1252
Brugia malayi	Matrixin family protein	0.0639	0.2592	0.3885
Schistosoma mansoni	amine oxidase	0.0148	0.0431	0.0917
Schistosoma mansoni	tyrosine kinase	0.1118	0.4698	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0148	0.0431	0.5
Schistosoma mansoni	hypothetical protein	0.0109	0.0262	0.0558
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0148	0.0431	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0109	0.0262	0.0202
Loa Loa (eye worm)	TK/EGFR protein kinase	0.1118	0.4698	0.7142
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0148	0.0431	0.0372
Echinococcus multilocularis	microtubule associated protein 2	0.0691	0.2821	0.2777
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0148	0.0431	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0061	0.013
Brugia malayi	Matrixin family protein	0.0639	0.2592	0.3885
Toxoplasma gondii	histone lysine-specific demethylase	0.0148	0.0431	0.5
Echinococcus multilocularis	tumor protein p63	0.0338	0.127	0.1217
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0431	0.0655
Brugia malayi	hypothetical protein	0.0109	0.0262	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0431	0.0655
Schistosoma mansoni	tyrosine kinase	0.0594	0.2395	0.5099
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0148	0.0431	0.5
Loa Loa (eye worm)	hypothetical protein	0.0639	0.2592	0.3942
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0061	0.013
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0061	0.0093
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0061	0.013
Mycobacterium ulcerans	hydrolase	0.0778	0.3205	0.324
Brugia malayi	amine oxidase, flavin-containing family protein	0.0148	0.0431	0.0568
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0601	0.2423	0.2377
Loa Loa (eye worm)	hypothetical protein	0.0639	0.2592	0.3942
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0778	0.3205	0.4825
Schistosoma mansoni	tyrosine kinase	0.0601	0.2423	0.5158
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0431	0.0655
Schistosoma mansoni	tyrosine kinase	0.0357	0.1353	0.288
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0148	0.0431	0.0917
Echinococcus multilocularis	epidermal growth factor receptor	0.0601	0.2423	0.2377
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.2323	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0061	0.013
Echinococcus granulosus	survival motor neuron protein 1	0.0237	0.0824	0.0767
Echinococcus granulosus	insulin receptor	0.0357	0.1353	0.13
Loa Loa (eye worm)	hypothetical protein	0.0778	0.3205	0.4873
Echinococcus granulosus	epidermal growth factor receptor	0.1118	0.4698	0.4665
Loa Loa (eye worm)	TK/INSR protein kinase	0.0357	0.1353	0.2057
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0431	0.0655
Mycobacterium leprae	PROBABLE HYDROLASE	0.0778	0.3205	1
Entamoeba histolytica	hypothetical protein	0.0109	0.0262	0.5
Onchocerca volvulus		0.0148	0.0431	0.0716
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0061	0.0093
Echinococcus multilocularis	survival motor neuron protein 1	0.0237	0.0824	0.0767
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0148	0.0431	0.5
Schistosoma mansoni	tyrosine kinase	0.0601	0.2423	0.5158
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0151	0.0447	0.068
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0447	0.068
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0431	0.0655
Brugia malayi	Furin-like cysteine rich region family protein	0.1118	0.4698	0.7116
Plasmodium vivax	hypothetical protein, conserved	0.0148	0.0431	0.5
Loa Loa (eye worm)	matrixin family protein	0.1545	0.6577	1
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0061	0.0093

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 4 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 66 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 95 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 97 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 5.59	Inhibition Frequency Index (IFI)	GSK.	20485427
MIC90 (functional)	= 3.75837404288443 uM	GSK_TB: Intracellular minimum inhibitory concentration (MIC) H37Rv assay	ChEMBL.	No reference
Percent growth inhibition (functional)	= 4 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 66 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 95 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 97 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 8.49	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.0032 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL532477
Search by GSK

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 597308