TDR Targets

Basic information

Technical information

TDR Targets ID: 1138387
Name: N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromop henoxy]propyl]-1-cyanoformamide
MW: 421.085 | Formula: C13H15Br2N3O3
H donors: 3 H acceptors: 3 LogP: 1.31 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: NCC(c1cc(Br)c(c(c1)Br)OCCCNC(=O)C#N)O
InChi: 1S/C13H15Br2N3O3/c14-9-4-8(11(19)6-16)5-10(15)13(9)21-3-1-2-18-12(20)7-17/h4-5,11,19H,1-3,6,16H2,(H,18,20)
InChiKey: BKBCHPBOYFBMRI-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

N-[3-[4-(2-amino-1-hydroxy-ethyl)-2,6-dibromo-phenoxy]propyl]-1-cyano-formamide
N-[3-[4-(2-amino-1-hydroxy-ethyl)-2,6-dibromo-phenoxy]propyl]-1-cyano-methanamide

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
Toxoplasma gondii	exonuclease III APE	0.0021	0.1093	0.0787
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0023	0.1335	0.123
Trypanosoma brucei	DNA polymerase IV, putative	0.0079	0.7245	0.7049
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0528	0.0528
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0528	0.0528
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Brugia malayi	polk-prov protein	0.0042	0.3373	0.3373
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0053	0.4535	0.4535
Entamoeba histolytica	Flap nuclease, putative	0.0029	0.1929	0.4253
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.5208	0.4867
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Loa Loa (eye worm)	flap endonuclease-1	0.0029	0.1929	0.1929
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.3465	0.3001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.3465	0.3001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.3465	0.3001
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.1093	0.3397
Schistosoma mansoni	DNA polymerase IV / kappa	0.0017	0.0663	0.0663
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1093	0.1509
Trypanosoma cruzi	DNA polymerase eta, putative	0.0105	1	1
Loa Loa (eye worm)	hypothetical protein	0.0105	1	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.006	0.5208	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.8866	0.8866
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.1093	0.1093
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1093	0.0461
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0053	0.4535	0.4535
Mycobacterium ulcerans	DNA polymerase IV	0.0079	0.7245	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.3373	0.2902
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.3373	0.2902
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0053	0.4535	0.8366
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0528	0.0528
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.4	0.4
Echinococcus granulosus	dna polymerase eta	0.0105	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4	0.4
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.1093	0.0653
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.1093	0.1093
Trypanosoma brucei	DNA polymerase eta, putative	0.0105	1	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.1093	0.1093
Leishmania major	DNA polymerase eta, putative	0.0068	0.6128	0.5853
Trypanosoma brucei	DNA polymerase IV, putative	0.0073	0.6573	0.6329
Leishmania major	DNA polymerase kappa, putative	0.006	0.5208	0.4867
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0099	0.9352	0.9352
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.8866	0.8866
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.1093	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0528	0.0528
Schistosoma mansoni	ap endonuclease	0.0021	0.1093	0.1093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Loa Loa (eye worm)	hypothetical protein	0.0033	0.2393	0.2393
Echinococcus multilocularis	dna polymerase eta	0.0105	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.001	0.0026	0.0026
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.1093	0.0461
Schistosoma mansoni	DNA polymerase eta	0.0105	1	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0528	0.0528
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.8866	0.8866
Loa Loa (eye worm)	hypothetical protein	0.0042	0.3373	0.3373
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0029	0.1929	0.1356
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0099	0.9352	0.9352
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.1093	0.5
Trypanosoma brucei	unspecified product	0.0037	0.2793	0.2281
Schistosoma mansoni	hypothetical protein	0.0015	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0528	0.0528
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1093	0.1509
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.2393	0.2393
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1093	0.0461
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0029	0.1929	0.2316
Leishmania major	DNA polymerase eta, putative	0.0105	1	1
Giardia lamblia	DINP protein human, muc B family	0.006	0.5208	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.1093	0.1093
Trichomonas vaginalis	flap endonuclease-1, putative	0.0029	0.1929	0.2663
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.001	0.0026	0.0026
Schistosoma mansoni	hypothetical protein	0.0033	0.2393	0.2393
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.1093	0.3397
Echinococcus granulosus	G protein coupled receptor kinase 1	0.0089	0.8273	0.8273
Trypanosoma brucei	DNA polymerase IV, putative	0.0079	0.7245	0.7049
Trichomonas vaginalis	DNA polymerase eta, putative	0.0079	0.7245	1
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0528	0.0528
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.1093	0.241
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.9352	0.9352
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0094	0.8866	0.8866
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Plasmodium falciparum	flap endonuclease 1	0.0029	0.1929	1
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0029	0.1929	0.1356
Echinococcus granulosus	flap endonuclease 1	0.0029	0.1929	0.1929
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.1093	0.0946
Trypanosoma brucei	unspecified product	0.0037	0.2793	0.2281
Trypanosoma brucei	unspecified product	0.0073	0.6573	0.6329
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.8866	0.8866
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0053	0.4535	0.4535
Schistosoma mansoni	hypothetical protein	0.0015	0.0528	0.0528
Brugia malayi	Flap endonuclease-1	0.0029	0.1929	0.1929
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0528	0.0528
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.0089	0.8273	0.8273
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.8866	0.8866
Echinococcus granulosus	GPCR family 2	0.0015	0.0528	0.0528
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0029	0.1929	0.1356
Trypanosoma cruzi	DNA polymerase eta, putative	0.0068	0.6128	0.5853
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0528	0.0528
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.4	0.4
Giardia lamblia	Flap structure-specific endonuclease	0.0029	0.1929	0.2785
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0079	0.7245	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.1093	0.0461
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.9352	0.9352
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0528	0.0528
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0053	0.4535	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0099	0.9352	0.9352
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0094	0.8866	0.8866
Mycobacterium ulcerans	DNA polymerase IV	0.0079	0.7245	1
Schistosoma mansoni	ap endonuclease	0.0021	0.1093	0.1093
Echinococcus multilocularis	flap endonuclease 1	0.0029	0.1929	0.1929
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0053	0.4535	0.4535
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.8866	0.8866
Echinococcus multilocularis	dna polymerase kappa	0.0079	0.7245	0.7245
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Brugia malayi	ImpB/MucB/SamB family protein	0.0053	0.4535	0.4535
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0053	0.4535	0.4535
Schistosoma mansoni	flap endonuclease-1	0.0026	0.164	0.164
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.4	0.4
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.006	0.5208	0.4867
Echinococcus granulosus	dna polymerase kappa	0.0079	0.7245	0.7245
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Trypanosoma brucei	DNA polymerase kappa, putative	0.0079	0.7245	0.7049
Plasmodium vivax	flap endonuclease 1, putative	0.0029	0.1929	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0068	0.6128	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0528	0.0528
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.8866	0.8866
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.001	0.0026	0.0026

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	> 70 uM	Cytotoxicity against human NCI-H23 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	23964644

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: CHEMBL1162273

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1138387