TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 527.213 | Formula: C18H21Br2N7O2
H donors: 1 H acceptors: 2 LogP: 5.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CN(C(=N)N/N=C/c1ccc(cc1)c1[n+](C)c2n(c1[N+](=O)[O-])cccc2)C.[Br-].Br
InChi: 1S/C18H20N7O2.2BrH/c1-22(2)18(19)21-20-12-13-7-9-14(10-8-13)16-17(25(26)27)24-11-5-4-6-15(24)23(16)3;;/h4-12H,1-3H3,(H2,19,21);2*1H/q+1;;/p-1/b20-12+;;
InChiKey: IYFYTSQXXVCKQP-FPIMHUBQSA-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
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Brugia malayi	Fibronectin type III domain containing protein	0.0452	0.072	0.0693
Schistosoma mansoni	nephrin	0.0246	0.0046	0.0046
Loa Loa (eye worm)	brahma associated protein	0.1348	0.3651	0.3633
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.329	1	1
Schistosoma mansoni	hypothetical protein	0.048	0.0809	0.0809
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0046	0.0017
Leishmania major	hypothetical protein, conserved	0.048	0.0809	0.0277
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1348	0.3651	0.3092
Echinococcus multilocularis	tyrosine protein kinase otk	0.0246	0.0046	0.0017
Loa Loa (eye worm)	hypothetical protein	0.048	0.0809	0.0783
Echinococcus granulosus	roundabout 2	0.0246	0.0046	0.0017
Echinococcus granulosus	Zinc finger RanBP2 type	0.048	0.0809	0.0783
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0246	0.0046	0.0017
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0608	0.1228	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0452	0.072	0.0693
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.329	1	1
Echinococcus multilocularis	Immunoglobulin	0.0452	0.072	0.0693
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.048	0.0809	0.0783
Echinococcus multilocularis	roundabout 2	0.0246	0.0046	0.0017
Brugia malayi	Prion-like-	0.0246	0.0046	0.0017
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0452	0.072	0.0693
Brugia malayi	Furin-like cysteine rich region family protein	0.0538	0.1001	0.0975
Schistosoma mansoni	titin	0.0246	0.0046	0.0046
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0246	0.0046	0.0046
Schistosoma mansoni	tyrosine kinase	0.035	0.0386	0.0386
Echinococcus granulosus	peroxidasin	0.0246	0.0046	0.0017
Schistosoma mansoni	fusion	0.048	0.0809	0.0809
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.329	1	1
Schistosoma mansoni	unc-13 (munc13)	0.04	0.0547	0.0547
Schistosoma mansoni	hypothetical protein	0.1348	0.3651	0.3651
Schistosoma mansoni	tyrosine kinase	0.0241	0.0029	0.0029
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.329	1	1
Echinococcus granulosus	fibroblast growth factor receptor 4	0.0393	0.0525	0.0498
Schistosoma mansoni	cell adhesion molecule	0.0246	0.0046	0.0046
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Echinococcus multilocularis	neuroglian	0.0246	0.0046	0.0017
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.048	0.0809	0.0783
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0246	0.0046	0.0017
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Echinococcus granulosus	tyrosine protein kinase transmembrane receptor	0.0299	0.0217	0.0189
Loa Loa (eye worm)	isocitrate dehydrogenase	0.329	1	1
Schistosoma mansoni	hypothetical protein	0.1348	0.3651	0.3651
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.048	0.0809	0.0783
Brugia malayi	YY1-associated factor 2	0.048	0.0809	0.0783
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.329	1	1
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0246	0.0046	0.0017
Echinococcus granulosus	tumor protein p63	0.0994	0.2491	0.2469
Echinococcus multilocularis	lachesin	0.0246	0.0046	0.0017
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0587	0.1162	0.1136
Echinococcus multilocularis	ring and YY1 binding protein	0.048	0.0809	0.0783
Echinococcus granulosus	defective proboscis extension response	0.0452	0.072	0.0693
Schistosoma mansoni	tyrosine kinase	0.0393	0.0525	0.0525
Echinococcus multilocularis	peroxidasin	0.0246	0.0046	0.0017
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Echinococcus multilocularis	basic fibroblast growth factor receptor 1 A	0.0393	0.0525	0.0498
Echinococcus granulosus	basic fibroblast growth factor receptor 1 A	0.0393	0.0525	0.0498
Toxoplasma gondii	isocitrate dehydrogenase	0.329	1	1
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0046	0.0017
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.04	0.0547	0.052
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.04	0.0547	0.052
Loa Loa (eye worm)	hypothetical protein	0.0452	0.072	0.0693
Trichomonas vaginalis	conserved hypothetical protein	0.1348	0.3651	1
Schistosoma mansoni	cell adhesion molecule	0.0504	0.0888	0.0888
Leishmania major	hypothetical protein, conserved	0.048	0.0809	0.0277
Schistosoma mansoni	RNA binding protein	0.048	0.0809	0.0809
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1348	0.3651	0.3092
Echinococcus granulosus	hemicentin 1	0.0246	0.0046	0.0017
Brugia malayi	brahma associated protein 60 kDa	0.1348	0.3651	0.3633
Echinococcus granulosus	ring and YY1 binding protein	0.048	0.0809	0.0783
Loa Loa (eye worm)	TK/ROR protein kinase	0.0299	0.0217	0.0189
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.329	1	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0452	0.072	0.072
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Schistosoma mansoni	hypothetical protein	0.1348	0.3651	0.3651
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.04	0.0547	0.052
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0246	0.0046	0.0017
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1348	0.3651	0.3633
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Loa Loa (eye worm)	TK protein kinase	0.0587	0.1162	0.1136
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0246	0.0046	0.0046
Onchocerca volvulus		0.048	0.0809	0.2118
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.04	0.0547	0.5
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1348	0.3651	0.3633
Echinococcus multilocularis	neuroglian	0.0647	0.1357	0.1332
Echinococcus multilocularis	zinc finger protein Ran binding	0.048	0.0809	0.0783
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Echinococcus multilocularis	SWI:SNF matrix associated	0.1348	0.3651	0.3633
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0246	0.0046	0.0017
Brugia malayi	Peroxidasin	0.0246	0.0046	0.0017
Echinococcus multilocularis	Immunoglobulin	0.0452	0.072	0.0693
Loa Loa (eye worm)	hypothetical protein	0.0452	0.072	0.0693
Loa Loa (eye worm)	hypothetical protein	0.048	0.0809	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0046	0.0017
Echinococcus granulosus	Immunoglobulin	0.0452	0.072	0.0693
Echinococcus multilocularis	fibroblast growth factor receptor 4	0.0393	0.0525	0.0498
Echinococcus multilocularis	roundabout 2	0.0699	0.1525	0.1501
Leishmania major	hypothetical protein, conserved	0.048	0.0809	0.0277
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.04	0.0547	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.048	0.0809	0.0783
Schistosoma mansoni	nephrin	0.0647	0.1357	0.1357
Echinococcus granulosus	roundabout 2	0.0699	0.1525	0.1501
Echinococcus granulosus	epidermal growth factor receptor	0.0336	0.034	0.0312
Brugia malayi	brahma associated protein 60 kDa	0.1348	0.3651	0.3633
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0336	0.034	0.0312
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.04	0.0547	0.5
Schistosoma mansoni	neuroglian	0.0246	0.0046	0.0046
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.329	1	1
Toxoplasma gondii	isocitrate dehydrogenase	0.329	1	1
Loa Loa (eye worm)	hypothetical protein	0.0504	0.0888	0.0862
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0538	0.1001	0.0975
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0046	0.0017
Echinococcus multilocularis	isocitrate dehydrogenase	0.329	1	1
Brugia malayi	Isocitrate dehydrogenase	0.329	1	1
Brugia malayi	Probable isocitrate dehydrogenase	0.04	0.0547	0.052
Entamoeba histolytica	tartrate dehydrogenase, putative	0.04	0.0547	0.5
Schistosoma mansoni	septate junction protein	0.0246	0.0046	0.0046
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.329	1	1
Echinococcus granulosus	epidermal growth factor receptor	0.0538	0.1001	0.0975
Echinococcus granulosus	neuroglian	0.0647	0.1357	0.1332
Echinococcus multilocularis	SWI:SNF matrix associated	0.1348	0.3651	0.3633
Echinococcus granulosus	lachesin	0.0246	0.0046	0.0017
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0246	0.0046	0.0017
Schistosoma mansoni	cell adhesion molecule	0.0246	0.0046	0.0046
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1348	0.3651	0.3092
Chlamydia trachomatis	SWIB complex protein	0.1348	0.3651	0.5
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.048	0.0809	0.2118
Schistosoma mansoni	cell adhesion molecule	0.0246	0.0046	0.0046
Schistosoma mansoni	tyrosine kinase	0.0241	0.0029	0.0029
Echinococcus granulosus	twitchin	0.0647	0.1357	0.1332
Echinococcus multilocularis	epidermal growth factor receptor	0.0538	0.1001	0.0975
Onchocerca volvulus		0.048	0.0809	0.2118
Echinococcus multilocularis	epidermal growth factor receptor	0.0336	0.034	0.0312
Schistosoma mansoni	septate junction protein	0.0246	0.0046	0.0046
Schistosoma mansoni	tyrosine kinase	0.0538	0.1001	0.1001
Brugia malayi	hypothetical protein	0.0452	0.072	0.0693
Loa Loa (eye worm)	hypothetical protein	0.0699	0.1525	0.1501
Echinococcus granulosus	zinc finger protein Ran binding	0.048	0.0809	0.0783
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0608	0.1228	0.1203
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.048	0.0809	0.0783
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.329	1	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.329	1	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0504	0.0888	0.0862
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.0046	0.0017
Schistosoma mansoni	vesicular amine transporter	0.0452	0.072	0.072
Schistosoma mansoni	brg-1 associated factor	0.1348	0.3651	0.3651
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1348	0.3651	0.3092
Loa Loa (eye worm)	hypothetical protein	0.0699	0.1525	0.1501
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.04	0.0547	0.052
Echinococcus granulosus	neuroglian	0.0246	0.0046	0.0017
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.04	0.0547	0.052
Onchocerca volvulus		0.048	0.0809	0.2118
Loa Loa (eye worm)	hypothetical protein	0.048	0.0809	0.0783
Loa Loa (eye worm)	hypothetical protein	0.048	0.0809	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0452	0.072	0.0693
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.329	1	1
Loa Loa (eye worm)	hypothetical protein	0.04	0.0547	0.052
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.329	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0246	0.0046	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0046	0.0017
Brugia malayi	Probable isocitrate dehydrogenase	0.04	0.0547	0.052
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.04	0.0547	0.052
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.04	0.0547	0.0547
Schistosoma mansoni	tyrosine kinase	0.0336	0.034	0.034
Schistosoma mansoni	tyrosine kinase	0.0336	0.034	0.034
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0046	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0452	0.072	0.0693
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0246	0.0046	0.0017
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.04	0.0547	0.052
Brugia malayi	SWIB/MDM2 domain containing protein	0.1348	0.3651	0.3633
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0046	0.0017
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0246	0.0046	0.0017
Schistosoma mansoni	TRABID protein (C64 family)	0.048	0.0809	0.0809
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0452	0.072	0.0693
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.329	1	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0781	0.1796	0.1772
Echinococcus granulosus	tyrosine protein kinase otk	0.0246	0.0046	0.0017
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.04	0.0547	0.052
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0246	0.0046	0.0017
Chlamydia trachomatis	DNA topoisomerase I	0.1348	0.3651	0.5
Schistosoma mansoni	roundabout	0.0246	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0452	0.072	0.0693
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.048	0.0809	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0046	0.0017
Echinococcus multilocularis	SWI:SNF matrix associated	0.1348	0.3651	0.3633
Echinococcus multilocularis	tumor protein p63	0.0994	0.2491	0.2469
Echinococcus multilocularis	hemicentin 1	0.0246	0.0046	0.0017
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1348	0.3651	0.3633
Leishmania major	hypothetical protein, conserved	0.048	0.0809	0.0277
Schistosoma mansoni	zinc finger protein	0.048	0.0809	0.0809
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.329	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.1348	0.3651	0.3633
Onchocerca volvulus		0.048	0.0809	0.2118
Echinococcus multilocularis	roundabout 2	0.0246	0.0046	0.0017
Schistosoma mansoni	isocitrate dehydrogenase	0.04	0.0547	0.0547
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.048	0.0809	0.0783
Echinococcus multilocularis	tyrosine protein kinase transmembrane receptor	0.0299	0.0217	0.0189
Echinococcus granulosus	contactin	0.0246	0.0046	0.0017
Echinococcus multilocularis	hemicentin 1	0.0246	0.0046	0.0017
Loa Loa (eye worm)	hypothetical protein	0.048	0.0809	0.0783
Leishmania major	hypothetical protein, conserved	0.048	0.0809	0.0277
Onchocerca volvulus		0.1348	0.3651	1
Echinococcus granulosus	roundabout 2	0.0246	0.0046	0.0017
Onchocerca volvulus	Tyrosine kinase homolog	0.0299	0.0217	0.0476
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0452	0.072	0.072

Activities

Activity type	Activity value	Assay description	Source	Reference
CD50 (functional)	= 0.8 mg kg-1	Trypanocidal Activity at I.C.E. value 0.20 when administered subcutaneously.	ChEMBL.	2296025
CD50 (functional)	= 0.8 mg kg-1	Trypanocidal Activity at I.C.E. value 0.20 when administered subcutaneously.	ChEMBL.	2296025
CD50 (functional)	= 53 mg kg-1	Trypanocidal Activity at I.C.E. value 0.36 when administered perorally.	ChEMBL.	2296025
CD50 (functional)	= 53 mg kg-1	Trypanocidal Activity at I.C.E. value 0.36 when administered perorally.	ChEMBL.	2296025

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: CHEMBL104449

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 172884