TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.387 | Formula: C18H17N9O
H donors: 1 H acceptors: 7 LogP: 0.65 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ncc(cn1)c1ccc(cn1)C1(CCC1)c1noc(n1)c1nncn1C
InChi: 1S/C18H17N9O/c1-27-10-23-25-14(27)15-24-16(26-28-15)18(5-2-6-18)12-3-4-13(20-9-12)11-7-21-17(19)22-8-11/h3-4,7-10H,2,5-6H2,1H3,(H2,19,21,22)
InChiKey: HFFCTIQEGWMMEV-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	arachidonate 5-lipoxygenase-activating protein	Starlite/ChEMBL	No references

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
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.1428	0.1418
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.2127	0.2237
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.1238	0.046
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.012	0.8812	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0873	0.056
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.105	0.116
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0016	0.0873	0.0771
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0254	0.0254
Schistosoma mansoni	DNA polymerase IV / kappa	0.0005	0.0031	0.0031
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.2127	0.2237
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0032	0.2127	0.5
Schistosoma mansoni	cpg binding protein	0.0033	0.2211	0.2211
Toxoplasma gondii	exonuclease III APE	0.0021	0.1238	0.121
Schistosoma mansoni	DNA polymerase eta	0.0016	0.0873	0.0873
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Trichomonas vaginalis	DNA polymerase eta, putative	0.0045	0.3113	0.3382
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0402	0.0151
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.012	0.8812	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1238	0.1374
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Trypanosoma cruzi	DNA polymerase eta, putative	0.0016	0.0873	0.0958
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0402	0.0151
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.105	0.116
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0016	0.0873	0.0635
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0016	0.0873	0.0635
Schistosoma mansoni	microsomal glutathione s-transferase	0.0135	1	1
Echinococcus granulosus	6 phosphofructokinase	0.012	0.8812	0.8781
Mycobacterium ulcerans	DNA polymerase IV	0.0045	0.3113	0.351
Entamoeba histolytica	phosphofructokinase, putative	0.012	0.8812	1
Trichomonas vaginalis	phosphofructokinase, putative	0.012	0.8812	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.2073	0.1987
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.1238	0.1196
Loa Loa (eye worm)	6-phosphofructokinase	0.012	0.8812	1
Entamoeba histolytica	phosphofructokinase, putative	0.012	0.8812	1
Loa Loa (eye worm)	6-phosphofructokinase	0.012	0.8812	1
Leishmania major	DNA polymerase kappa, putative	0.0023	0.1428	0.1591
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.2127	0.2237
Schistosoma mansoni	6-phosphofructokinase	0.012	0.8812	0.8812
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.2272	0.2552
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.1238	0.0994
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.105	0.116
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.1238	0.5
Echinococcus granulosus	dna polymerase kappa	0.0045	0.3113	0.2934
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.3113	0.351
Brugia malayi	6-phosphofructokinase	0.012	0.8812	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Brugia malayi	ImpB/MucB/SamB family protein	0.0016	0.0873	0.0571
Trichomonas vaginalis	phosphofructokinase, putative	0.012	0.8812	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Trichomonas vaginalis	phosphofructokinase, putative	0.012	0.8812	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.1238	0.5755
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0032	0.2127	0.2102
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0016	0.0873	0.056
Echinococcus granulosus	cpg binding protein	0.0033	0.2211	0.2008
Brugia malayi	CXXC zinc finger family protein	0.0032	0.2073	0.1996
Schistosoma mansoni	cpg binding protein	0.0032	0.2073	0.2073
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0032	0.2127	0.2237
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0067	0.4786	0.4786
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0012	0.0587	0.0558
Echinococcus granulosus	dna polymerase eta	0.0016	0.0873	0.0635
Trypanosoma brucei	unspecified product	0.0011	0.0494	0.0527
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Brugia malayi	6-phosphofructokinase	0.012	0.8812	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.2272	0.2224
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.1238	0.5755
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.1238	0.5755
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.2127	0.2237
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.0135	1	1
Trypanosoma brucei	unspecified product	0.0011	0.0494	0.0527
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0032	0.2127	0.5
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0032	0.2127	1
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0032	0.2127	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.1238	0.1374
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.2127	0.2237
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.1238	0.1374
Onchocerca volvulus		0.0032	0.2073	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Toxoplasma gondii	MAPEG family protein	0.0135	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.3113	0.351
Loa Loa (eye worm)	phosphofructokinase	0.012	0.8812	1
Giardia lamblia	DINP protein human, muc B family	0.0023	0.1428	0.6665
Trichomonas vaginalis	phosphofructokinase, putative	0.012	0.8812	1
Schistosoma mansoni	ap endonuclease	0.0021	0.1238	0.1238
Toxoplasma gondii	histone lysine methyltransferase SET1	0.006	0.4237	0.4219
Echinococcus multilocularis	dna polymerase eta	0.0016	0.0873	0.0635
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0016	0.0873	0.0873
Schistosoma mansoni	ap endonuclease	0.0021	0.1238	0.1238
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.1238	0.1009
Toxoplasma gondii	phosphofructokinase PFKII	0.0032	0.2127	0.2102
Trypanosoma brucei	DNA polymerase eta, putative	0.0016	0.0873	0.0958
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0032	0.2127	0.1175
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.1428	0.1591
Brugia malayi	ImpB/MucB/SamB family protein	0.0016	0.0873	0.0571
Mycobacterium ulcerans	DNA polymerase IV	0.0045	0.3113	0.351
Plasmodium vivax	6-phosphofructokinase, putative	0.0032	0.2127	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.1238	0.1004
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0045	0.3113	0.3382
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1428	0.1591
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.1238	0.1009
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.2557	0.2877
Brugia malayi	polk-prov protein	0.0034	0.2272	0.2233
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.2272	0.2552
Mycobacterium ulcerans	6-phosphofructokinase	0.012	0.8812	1
Echinococcus multilocularis	6 phosphofructokinase	0.012	0.8812	0.8781
Echinococcus multilocularis	cpg binding protein	0.0033	0.2211	0.2008
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.0135	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.1238	0.1374
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0032	0.2127	0.158
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.012	0.8812	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1238	0.1204
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.012	0.8812	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1238	0.1374
Plasmodium vivax	6-phosphofructokinase, putative	0.0032	0.2127	1
Schistosoma mansoni	6-phosphofructokinase	0.012	0.8812	0.8812
Brugia malayi	phosphofructokinase	0.012	0.8812	1
Trypanosoma brucei	unspecified product	0.0038	0.2557	0.2877
Echinococcus multilocularis	dna polymerase kappa	0.0045	0.3113	0.2934
Leishmania major	DNA polymerase eta, putative	0.0016	0.0873	0.0958
Toxoplasma gondii	6-phosphofructokinase	0.0032	0.2127	0.2102
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0016	0.0873	0.0873
Entamoeba histolytica	phosphofructokinase, putative	0.012	0.8812	1
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1238	0.1204
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.012	0.8812	1
Schistosoma mansoni	cpg binding protein	0.0033	0.2211	0.2211
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.3113	0.351
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0032	0.2127	1
Leishmania major	ATP-dependent phosphofructokinase	0.012	0.8812	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.2127	0.2237

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 110 nM	BindingDB_Patents: Binding Assay. Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).	ChEMBL.	No reference

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: CHEMBL3684711

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 2001350