TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 311.335 | Formula: C17H17N3O3
H donors: 0 H acceptors: 3 LogP: 4.19 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCOc1n(Cc2ccccc2)nc2c1cc(cc2)[N+](=O)[O-]
InChi: 1S/C17H17N3O3/c1-2-10-23-17-15-11-14(20(21)22)8-9-16(15)18-19(17)12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3
InChiKey: SUAAMFVRIPFVMW-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
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0116	0.0116
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0356	0.2529	0.2529
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0048	0.0048
Echinococcus multilocularis	snurportin 1	0.0356	0.2529	0.3718
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0048	0.0173
Schistosoma mansoni	hypothetical protein	0.0047	0.026	0.1028
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0112	0.0112
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0039	0.0198	0.0206
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1372	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0273	0.1923	0.2827
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0116	0.0021
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0937	0.6803	1
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0048	0.0048
Echinococcus granulosus	GPCR family 2	0.0018	0.0048	0.0173
Entamoeba histolytica	hypothetical protein	0.0027	0.0113	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0204	0.0204
Schistosoma mansoni	hypothetical protein	0.0047	0.026	0.1028
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1372	1	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0324	0.0324
Schistosoma mansoni	hypothetical protein	0.0018	0.0048	0.019
Onchocerca volvulus		0.0056	0.0324	0.0324
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0198	0.0198
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0198	0.0198
Plasmodium vivax	pyruvate kinase, putative	0.0039	0.0198	1
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0025	0.0094	0.2525
Schistosoma mansoni	hypothetical protein	0.0018	0.0048	0.019
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0116	0.0072
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0113	0.0019
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0048	0.0048
Echinococcus granulosus	Niemann Pick C1 protein	0.0163	0.1109	0.3984
Loa Loa (eye worm)	hypothetical protein	0.006	0.0354	0.0354
Onchocerca volvulus		0.1372	1	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0116	0.0763	0.3019
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0159	0.0221
Schistosoma mansoni	hypothetical protein	0.0018	0.0048	0.019
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0116	0.0116
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1372	1	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0114	0.0751	0.0751
Trypanosoma cruzi	hypothetical protein, conserved	0.0423	0.3023	1
Plasmodium falciparum	pyruvate kinase	0.0039	0.0198	1
Entamoeba histolytica	hypothetical protein	0.0042	0.022	0.0127
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0159	0.0571
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0293	0.1053
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.022	0.0869
Entamoeba histolytica	hypothetical protein	0.0042	0.022	0.0127
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0293	0.0431
Brugia malayi	hypothetical protein	0.0273	0.1923	0.1923
Schistosoma mansoni	importin beta-1	0.0033	0.0159	0.0629
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0159	0.7214
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0116	0.0087
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0159	0.7214
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0065	0.0365
Brugia malayi	RNA, U transporter 1	0.0095	0.0611	0.0611
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0025	0.0094	0.0339
Echinococcus granulosus	pyruvate kinase	0.002	0.006	0.0214
Schistosoma mansoni	pyruvate kinase	0.002	0.006	0.0236
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0025	0.0094	0.2525
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0423	0.3023	0.2957
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0293	0.0431
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0039	0.0198	0.0352
Trypanosoma brucei	pyruvate kinase 1, putative	0.0039	0.0198	0.0352
Schistosoma mansoni	ran	0.0025	0.0094	0.0373
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0273	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.002	0.0065	0.0065
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1372	1	1
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0025	0.0094	0.0035
Echinococcus multilocularis	pyruvate kinase	0.003	0.0138	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0273	0.0273
Leishmania major	pyruvate kinase	0.0039	0.0198	0.0352
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0273	0.018
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0065	0.0012
Schistosoma mansoni	pyruvate kinase	0.0039	0.0198	0.0781
Echinococcus multilocularis	pyruvate kinase	0.002	0.006	0.0088
Echinococcus granulosus	survival motor neuron protein 1	0.0273	0.1923	0.6906
Echinococcus multilocularis	pyruvate kinase	0.0039	0.0198	0.029
Echinococcus multilocularis	pyruvate kinase	0.002	0.006	0.0088
Echinococcus multilocularis	Niemann Pick C1 protein	0.0114	0.0751	0.1103
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0198	0.0198
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0048	0.0071
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0113	0.0063
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0025	0.0094	0.0094
Schistosoma mansoni	hypothetical protein	0.0039	0.0204	0.0805
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0116	0.0051
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0116	0.0051
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0116	0.0051
Echinococcus multilocularis	protein patched	0.0049	0.0273	0.0401
Brugia malayi	CHE-14 protein	0.0049	0.0273	0.0273
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0293	0.116
Echinococcus granulosus	pyruvate kinase	0.0039	0.0198	0.0709
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0039	0.0198	0.0198
Echinococcus multilocularis	pyruvate kinase	0.002	0.006	0.0088
Echinococcus granulosus	expressed conserved protein	0.0107	0.07	0.2513
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0116	0.0051
Echinococcus multilocularis	Niemann Pick C1 protein	0.0163	0.1109	0.1631
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0113	0.0019
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0048	0.0071
Leishmania major	hypothetical protein, conserved	0.0423	0.3023	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0065	0.0065
Echinococcus granulosus	pyruvate kinase	0.0039	0.0198	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0334	0.0334
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0113	0.0063
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0039	0.0198	0.0352
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0116	0.0021
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0198	0.0198
Leishmania major	pyruvate kinase	0.0039	0.0198	0.0352
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0048	0.0071
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1372	1	1
Brugia malayi	Importin beta-1 subunit	0.0033	0.0159	0.0159
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0423	0.3023	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0751	0.0751
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0293	0.0293
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1372	1	1
Echinococcus granulosus	tumor protein p63	0.0391	0.2785	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1372	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0293	0.1053
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0116	0.0072
Onchocerca volvulus		0.0057	0.0334	0.0334
Schistosoma mansoni	pyruvate kinase	0.0039	0.0198	0.0781
Loa Loa (eye worm)	pyruvate kinase-PB	0.0027	0.0112	0.0112
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0273	0.0981
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0116	0.0072
Schistosoma mansoni	cellular tumor antigen P53	0.0057	0.0334	0.1322
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0116	0.0051
Loa Loa (eye worm)	hypothetical protein	0.002	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0198	0.0198
Echinococcus granulosus	pyruvate kinase	0.002	0.006	0.0214
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0423	0.3023	0.2957
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0116	0.0051
Trypanosoma cruzi	hypothetical protein, conserved	0.0423	0.3023	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0025	0.0094	0.0094
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0198	0.0198
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.022	0.0323
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0025	0.0094	0.2525
Schistosoma mansoni	hypothetical protein	0.0356	0.2529	1
Echinococcus granulosus	snurportin 1	0.0356	0.2529	0.9083
Schistosoma mansoni	survival motor neuron protein	0.0056	0.0324	0.1281
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0113	0.0019
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0338	0.0338
Echinococcus multilocularis	pyruvate kinase	0.0039	0.0198	0.029
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0159	0.0221
Schistosoma mansoni	hypothetical protein	0.0042	0.022	0.0869
Echinococcus multilocularis	tumor protein p63	0.0391	0.2785	0.4093
Trypanosoma brucei	pyruvate kinase 1	0.0039	0.0198	0.0352
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0116	0.0051
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0048	0.0173
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0949	0.6891	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0116	0.0116
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0293	0.116
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0114	0.0751	0.0662
Schistosoma mansoni	patched 1	0.0049	0.0273	0.108
Loa Loa (eye worm)	hypothetical protein	0.002	0.0065	0.0065
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1372	1	1
Schistosoma mansoni	hypothetical protein	0.0047	0.026	0.1028
Brugia malayi	hypothetical protein	0.0042	0.022	0.022
Schistosoma mansoni	hypothetical protein	0.0047	0.026	0.1028
Trichomonas vaginalis	pyruvate kinase, putative	0.0039	0.0198	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0338	0.0338
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0273	0.0401
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0198	0.0198
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0273	0.0981
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0338	0.0338
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1372	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0338	0.0338
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1372	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0204	0.0204
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1372	1	1
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0039	0.0198	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0273	0.1923	0.1923
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0159	0.0159
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0116	0.0116
Echinococcus multilocularis	protein dispatched 1	0.0056	0.0324	0.0476
Loa Loa (eye worm)	hypothetical protein	0.002	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0048	0.0048
Onchocerca volvulus		0.0027	0.0116	0.0116
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0065	0.0365
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0159	0.0234
Mycobacterium ulcerans	pyruvate kinase	0.0039	0.0198	0.0134
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0116	0.0021
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0116	0.0087
Toxoplasma gondii	pyruvate kinase PyK1	0.0039	0.0198	1
Entamoeba histolytica	hypothetical protein	0.0042	0.022	0.0127
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0039	0.0198	1
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0025	0.0094	0.0139
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0293	0.116
Schistosoma mansoni	ran	0.0025	0.0094	0.0373
Giardia lamblia	Pyruvate kinase	0.0039	0.0198	0.0139
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0116	0.0051
Echinococcus multilocularis	expressed conserved protein	0.0107	0.07	0.1029
Plasmodium falciparum	importin beta, putative	0.0033	0.0159	0.7214
Entamoeba histolytica	hypothetical protein	0.0042	0.022	0.0127
Chlamydia trachomatis	pyruvate kinase	0.0039	0.0198	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0114	0.0751	0.2695
Entamoeba histolytica	pyruvate kinase, putative	0.0027	0.0112	0.0018
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.022	0.0789
Trichomonas vaginalis	pyruvate kinase, putative	0.0039	0.0198	0.0104
Schistosoma mansoni	hypothetical protein	0.0056	0.0324	0.1281
Schistosoma mansoni	hypothetical protein	0.0018	0.0048	0.019
Echinococcus granulosus	pyruvate kinase	0.002	0.006	0.0214
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0293	0.0293

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 0 %	Growth inhibition of epimastigote form of Trypanosoma cruzi CL-B5 at 256 uM after 72 hrs by lacZ reporter gene assay	ChEMBL.	23124218
GI (ADMET)	= 0 %	Growth inhibition of mouse J774 cells at 256 uM after 24 hrs by resazurin reduction assay	ChEMBL.	23124218

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: CHEMBL2153686

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1718306