TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.162 | Formula: C11H15Cl2F3N4O4
H donors: 2 H acceptors: 4 LogP: 4.38 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: NCCCCNc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-].Cl.Cl
InChi: 1S/C11H13F3N4O4.2ClH/c12-11(13,14)7-5-8(17(19)20)10(9(6-7)18(21)22)16-4-2-1-3-15;;/h5-6,16H,1-4,15H2;2*1H
InChiKey: DHYKRXHOEDBTOH-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
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2139	0.2601
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0022	0.2667	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.2139	0.2855
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.7357	0.9108
Trichomonas vaginalis	ocrl type II inositol 5-phosphatase, putative	0.0004	0.0053	0.0199
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.2667	1
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0053	0.0199
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.2667	0.3259
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.2667	0.3578
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.2139	0.2601
Loa Loa (eye worm)	hypothetical protein	0.0058	0.8073	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.2139	0.2855
Schistosoma mansoni	ap endonuclease	0.0022	0.2667	0.2628
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0939	0.1213
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.2139	0.2855
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7357	0.7343
Onchocerca volvulus		0.0033	0.4393	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.2139	0.2855
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0634	0.0796
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.1969
Schistosoma mansoni	hypothetical protein	0.0018	0.2139	0.2097
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0022	0.2667	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.7357	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.1969
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0022	0.2667	1
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0053	0.0199
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0634	0.0796
Trichomonas vaginalis	helicase, putative	0.0008	0.0525	0.1969
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.5326	0.6575
Schistosoma mansoni	ap endonuclease	0.0022	0.2667	0.2628
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7357	0.7343
Echinococcus multilocularis	GPCR, family 2	0.0018	0.2139	0.2855
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.7357	1
Schistosoma mansoni	cpg binding protein	0.0035	0.4678	0.465
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.8073	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.1969
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.2139	0.2601
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0525	0.1969
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.1969
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0022	0.2667	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.4393	0.5411
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.1969
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.2667	0.3578
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0634	0.0796
Trichomonas vaginalis	type IV inositol 5-phosphatase, putative	0.0004	0.0053	0.0199
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.7357	0.9108
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.2667	0.5
Brugia malayi	CXXC zinc finger family protein	0.0033	0.4393	0.5411
Schistosoma mansoni	hypothetical protein	0.0018	0.2139	0.2097
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.1969
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.2667	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0022	0.2667	1
Trichomonas vaginalis	type II inositol 5-phosphatase, putative	0.0004	0.0053	0.0199
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0939	0.1213
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.8073	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0634	0.0796
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0939	0.1105
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0022	0.2667	1
Echinococcus multilocularis	cpg binding protein	0.0035	0.4678	0.6332
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0634	0.0584
Echinococcus granulosus	GPCR family 2	0.0018	0.2139	0.2855
Echinococcus granulosus	cpg binding protein	0.0035	0.4678	0.6332
Schistosoma mansoni	hypothetical protein	0.0018	0.2139	0.2097
Loa Loa (eye worm)	hypothetical protein	0.004	0.5326	0.6575
Schistosoma mansoni	cpg binding protein	0.0033	0.4393	0.4363
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.2667	0.3259
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0.2667	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7357	0.7343
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0.2667	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0525	0.1969
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.092	0.108
Trichomonas vaginalis	sphingomyelinase C 2 precursor, putative	0.0004	0.0053	0.0199
Schistosoma mansoni	hypothetical protein	0.004	0.5326	0.5301
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.7357	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.2667	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0109	0.0056
Toxoplasma gondii	exonuclease III APE	0.0022	0.2667	0.2966
Schistosoma mansoni	cpg binding protein	0.0035	0.4678	0.465
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0053	0.0199
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.2139	0.2601
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.2667	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.2667	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.8867	1
Trichomonas vaginalis	Phospholipase C precursor, putative	0.0004	0.0053	0.0199
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.7357	1
Trichomonas vaginalis	skeletal muscle/kidney enriched inositol 5-phosphatase, putative	0.0004	0.0053	0.0199
Schistosoma mansoni	hypothetical protein	0.0018	0.2139	0.2097
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.8073	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.1969

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 13.4 %	Inhibition of human recombinant N-terminal histidine tagged LSD1 expressed in Escherichia coli BL21 (DE3) assessed as production of H2O2 using H3K4me2 (1 to 21 amino acid residues) as substrate at 10 uM by chemiluminescence assay	ChEMBL.	22876979

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: CHEMBL3216331

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 1863837