TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 324.357 | Formula: C17H18N5O2+
H donors: 3 H acceptors: 4 LogP: 2.5 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C[NH+](CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3nn2)C
InChi: 1S/C17H17N5O2/c1-21(2)8-7-18-12-4-5-13-16-15(12)17(24)11-9-10(23)3-6-14(11)22(16)20-19-13/h3-6,9,18,23H,7-8H2,1-2H3/p+1
InChiKey: OMSFZBMJHQNEQZ-UHFFFAOYSA-O

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
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.013	0.3248	0.8921
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trypanosoma cruzi	DNA polymerase eta, putative	0.0054	0.1192	1
Schistosoma mansoni	hypothetical protein	0.0019	0.024	0.0919
Giardia lamblia	NADPH oxidoreductase, putative	0.0024	0.0376	0.651
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0024	0.0376	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0031	0.0577	0.4843
Entamoeba histolytica	Flap nuclease, putative	0.0031	0.0577	1
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER P-TYPE ATPASE B CTPB	0.001	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0356	0.109
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0356	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1359	0.3732
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0356	0.109
Plasmodium falciparum	flap endonuclease 1	0.0031	0.0577	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.024	0.066
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2614	0.7182
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Brugia malayi	MH2 domain containing protein	0.0144	0.364	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0356	0.1361
Echinococcus granulosus	transcription factor eb	0.013	0.3265	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0159	0.1337
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0356	0.6167
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Schistosoma mansoni	hypothetical protein	0.0019	0.024	0.0919
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.013	0.3265	0.8968
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0356	0.2986
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1224	0.3748
Leishmania major	DNA polymerase eta, putative	0.0054	0.1192	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0024	0.0376	0.0376
Echinococcus multilocularis	flap endonuclease 1	0.0031	0.0577	0.1768
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0024	0.0376	0.651
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Schistosoma mansoni	hypothetical protein	0.0041	0.0841	0.3217
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0841	0.231
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0356	0.1361
Echinococcus multilocularis	transcription factor eb	0.013	0.3265	1
Schistosoma mansoni	hypothetical protein	0.0019	0.024	0.0919
Echinococcus granulosus	GPCR family 2	0.0019	0.024	0.0736
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1224	0.3748
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1359	0.3732
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0356	0.2986
Schistosoma mansoni	hypothetical protein	0.0019	0.024	0.0919
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Brugia malayi	hypothetical protein	0.0106	0.2614	0.7182
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0356	0.6167
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1224	0.4681
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0356	0.0978
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0031	0.0577	0.4843
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.024	0.0736
Trichomonas vaginalis	flap endonuclease-1, putative	0.0031	0.0577	0.0577
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0356	0.2986
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2614	0.7182
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0356	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.001	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Schistosoma mansoni	eyes absent homolog	0.0106	0.2614	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1224	0.3748
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.024	0.0736
Brugia malayi	Flap endonuclease-1	0.0031	0.0577	0.1586
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Treponema pallidum	cation-transporting ATPase, P-type	0.001	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0159	0.1337
Brugia malayi	ImpB/MucB/SamB family protein	0.0054	0.1192	0.3274
Chlamydia trachomatis	metal transport ATPase	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0841	0.231
Treponema pallidum	hypothetical protein	0.001	0	0.5
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0024	0.0376	0.0376
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0019	0.024	0.066
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.024	0.0736
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.024	0.066
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1224	0.3361
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0356	0.0978
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0024	0.0376	0.651
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0031	0.0577	0.4843
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0356	0.109
Giardia lamblia	NADPH oxidoreductase, putative	0.0024	0.0376	0.651
Echinococcus multilocularis	GPCR, family 2	0.0019	0.024	0.0736
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1224	0.4681
Giardia lamblia	Flap structure-specific endonuclease	0.0031	0.0577	1
Leishmania major	DNA polymerase eta, putative	0.0038	0.0755	0.6336
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Trypanosoma brucei	unspecified product	0.0023	0.0356	0.2986
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1224	0.3748
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.024	0.066
Mycobacterium leprae	Probable metal cation-transporting P-type ATPase C CtpC	0.001	0	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0356	0.2986
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.364	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0356	0.0356
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.013	0.3248	0.8921
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.024	0.0736
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0378	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1224	0.4681
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.364	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1359	0.3732
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Loa Loa (eye worm)	flap endonuclease-1	0.0031	0.0577	0.1586
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0356	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0356	1
Schistosoma mansoni	flap endonuclease-1	0.0028	0.0495	0.1894
Echinococcus granulosus	dna polymerase eta	0.0054	0.1192	0.3651
Loa Loa (eye worm)	hypothetical protein	0.006	0.1359	0.3732
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1192	0.3274
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trypanosoma brucei	unspecified product	0.0016	0.0159	0.1337
Entamoeba histolytica	hypothetical protein	0.0024	0.0376	0.651
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0159	0.1337
Onchocerca volvulus		0.001	0	0.5
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0031	0.0577	0.7644
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1224	0.3361
Trypanosoma cruzi	DNA polymerase eta, putative	0.0038	0.0755	0.6336
Plasmodium vivax	flap endonuclease 1, putative	0.0031	0.0577	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0038	0.0755	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0024	0.0376	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0356	0.109
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trypanosoma brucei	unspecified product	0.0016	0.0159	0.1337
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Echinococcus granulosus	flap endonuclease 1	0.0031	0.0577	0.1768
Giardia lamblia	NADPH oxidoreductase, putative	0.0024	0.0376	0.651
Trypanosoma brucei	DNA polymerase eta, putative	0.0054	0.1192	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0376	0.0376
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Echinococcus multilocularis	dna polymerase eta	0.0054	0.1192	0.3651
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0356	0.2986
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0376	0.0376
Schistosoma mansoni	DNA polymerase eta	0.0054	0.1192	0.4559

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.7 uM	Inihibition of human recombinant NQO1	ChEMBL.	17011189

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: 469393

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 414962