TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.339 | Formula: C15H18N6O8
H donors: 0 H acceptors: 6 LogP: 2.68 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: C=CCOC(=O)N1CCCN(CC1)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-]
InChi: 1S/C15H18N6O8/c1-2-10-28-15(22)17-6-3-7-18(9-8-17)21(27)16-29-14-5-4-12(19(23)24)11-13(14)20(25)26/h2,4-5,11H,1,3,6-10H2/b21-16-
InChiKey: VIOCYHWRAXULNP-PGMHBOJBSA-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
Echinococcus multilocularis	roundabout 2	0.0075	0.035	0.035
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0036	0.0059	0.139
Schistosoma mansoni	hypothetical protein	0.0171	0.1054	0.1054
Echinococcus multilocularis	epidermal growth factor receptor	0.0766	0.544	0.544
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0048	0.0148	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0147	0.0266
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0817	0.5814	0.5814
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0049	0.0089
Schistosoma mansoni	serine/threonine protein kinase	0.0405	0.2781	0.2781
Onchocerca volvulus		0.0705	0.499	0.9702
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0048	0.0148	1
Echinococcus granulosus	Immunoglobulin	0.0048	0.0147	0.0147
Echinococcus granulosus	cyclin dependent kinase	0.0666	0.4699	0.4699
Brugia malayi	cell division control protein 2 homolog	0.0666	0.4699	0.8516
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0147	0.0266
Schistosoma mansoni	hypothetical protein	0.0171	0.1054	0.1054
Echinococcus granulosus	insulin receptor	0.0248	0.1622	0.1622
Echinococcus multilocularis	cyclin dependent kinase 1	0.0666	0.4699	0.4699
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0461	0.0461
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0666	0.4699	0.4699
Echinococcus multilocularis	cyclin dependent kinase 5	0.0666	0.4699	0.4699
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0148	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0148	0.0268
Schistosoma mansoni	tyrosine kinase	0.0405	0.278	0.278
Echinococcus granulosus	cyclin dependent kinase 1	0.0666	0.4699	0.4699
Schistosoma mansoni	tyrosine kinase	0.0248	0.1622	0.1622
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0666	0.4699	0.8516
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0147	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0147	0.0266
Trypanosoma brucei	cdc2-related kinase 3	0.0666	0.4699	0.5
Loa Loa (eye worm)	CMGC/CDK/CDK7 protein kinase	0.0405	0.2781	0.504
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0048	0.0147	0.0147
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0248	0.1622	0.1622
Schistosoma mansoni	serine/threonine protein kinase	0.0405	0.2781	0.2781
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0048	0.0147	0.0147
Echinococcus granulosus	twitchin	0.0074	0.034	0.034
Giardia lamblia	Kinase, CMGC CDK	0.0666	0.4699	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0166	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0107
Loa Loa (eye worm)	TK/INSR protein kinase	0.0248	0.1622	0.2939
Schistosoma mansoni	nephrin	0.006	0.0236	0.0236
Schistosoma mansoni	cell adhesion molecule	0.0063	0.0261	0.0261
Echinococcus granulosus	cyclin dependent kinase 5	0.0666	0.4699	0.4699
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0461	0.0461
Echinococcus multilocularis	Immunoglobulin	0.0048	0.0147	0.0147
Trichomonas vaginalis	CMGC family protein kinase	0.0666	0.4699	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0461	0.0461
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0666	0.4699	0.8516
Schistosoma mansoni	tyrosine kinase	0.0405	0.278	0.278
Trypanosoma cruzi	cdc2-related kinase 3	0.0666	0.4699	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0666	0.4699	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0107
Schistosoma mansoni	vesicular amine transporter	0.0048	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0651	0.4595	0.8328
Echinococcus multilocularis	epidermal growth factor receptor	0.0414	0.2844	0.2844
Echinococcus granulosus	defective proboscis extension response	0.0048	0.0147	0.0147
Trichomonas vaginalis	CMGC family protein kinase	0.0666	0.4699	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0461	0.0461
Trypanosoma cruzi	cdc2-related kinase 1	0.0666	0.4699	0.5
Echinococcus multilocularis	neuroglian	0.006	0.0236	0.0236
Echinococcus granulosus	cyclin dependent kinase 7	0.0405	0.2781	0.2781
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0414	0.2844	0.2844
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0107
Loa Loa (eye worm)	hypothetical protein	0.005	0.0166	0.0302
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0147	0.0266
Brugia malayi	Fibronectin type III domain containing protein	0.0048	0.0147	0.0266
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0048	0.0148	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0036	0.0059	0.5
Onchocerca volvulus		0.0048	0.0148	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0148	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0261	0.0472
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0766	0.544	0.986
Echinococcus granulosus	neuroglian	0.006	0.0236	0.0236
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.0148	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0107
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0042	0.0104	0.0188
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0461	0.0461
Schistosoma mansoni	serine/threonine protein kinase	0.0666	0.4699	0.4699
Echinococcus multilocularis	cyclin dependent kinase 7	0.0405	0.2781	0.2781
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.0461	0.0836
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0666	0.4699	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.0766	0.544	0.544
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0666	0.4699	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0107
Echinococcus granulosus	cyclin dependent kinase 6	0.0867	0.618	0.618
Mycobacterium ulcerans	hypothetical protein	0.0048	0.0148	1
Echinococcus multilocularis	cyclin dependent kinase	0.0666	0.4699	0.4699
Trypanosoma brucei	cdc2-related kinase 1	0.0666	0.4699	0.5
Plasmodium falciparum	protein kinase 5	0.0666	0.4699	1
Echinococcus multilocularis	cyclin dependent kinase 6	0.0867	0.618	0.618
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0248	0.1622	0.1622
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0777	0.5518	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0148	1
Schistosoma mansoni	tyrosine kinase	0.0036	0.0064	0.0064
Schistosoma mansoni	tyrosine kinase	0.0414	0.2844	0.2844
Schistosoma mansoni	serine/threonine protein kinase	0.0867	0.618	0.618
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.0148	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.0726	0.5143	1
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0048	0.0147	0.0147
Echinococcus granulosus	roundabout 2	0.0075	0.035	0.035
Schistosoma mansoni	hypothetical protein	0.0034	0.0049	0.0049
Schistosoma mansoni	tyrosine kinase	0.0248	0.1622	0.1622
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0048	0.0148	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0148	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0049	0.0089
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0048	0.0148	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0063	0.0261	0.0261
Loa Loa (eye worm)	hypothetical protein	0.0075	0.035	0.0635
Brugia malayi	Protein kinase domain containing protein	0.0248	0.1622	0.2939
Echinococcus multilocularis	microtubule associated protein 2	0.1385	1	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0666	0.4699	0.5
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0666	0.4699	0.8516
Echinococcus multilocularis	geminin	0.0171	0.1054	0.1054
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0148	1
Echinococcus granulosus	geminin	0.0171	0.1054	0.1054
Entamoeba histolytica	cell division protein kinase 2, putative	0.0666	0.4699	1
Echinococcus multilocularis	Immunoglobulin	0.0048	0.0147	0.0147
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0461	0.0461
Brugia malayi	Protein kinase domain containing protein	0.0666	0.4699	0.8516
Plasmodium vivax	protein kinase Crk2	0.0666	0.4699	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.035	0.0635
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0777	0.5518	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0666	0.4699	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0166	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0148	0.0268
Echinococcus multilocularis	insulin receptor	0.0248	0.1622	0.1622
Echinococcus multilocularis		0.0236	0.1533	0.1533
Schistosoma mansoni	microtubule-associated protein tau	0.1385	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0461	0.0461
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0048	0.0148	1
Echinococcus granulosus	epidermal growth factor receptor	0.0414	0.2844	0.2844
Echinococcus multilocularis	cyclin dependent kinase 1	0.0666	0.4699	0.4699
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0405	0.2781	0.504
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0666	0.4699	1
Giardia lamblia	Kinase, CMGC CDK	0.0666	0.4699	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0148	0.0268
Entamoeba histolytica	cell division protein kinase 2, putative	0.0666	0.4699	1
Brugia malayi	Furin-like cysteine rich region family protein	0.0766	0.544	0.986
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0147	0.0266
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.0461	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0147	0.0266
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0148	0.0268
Schistosoma mansoni	serine/threonine protein kinase	0.0666	0.4699	0.4699
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0166	0.0302
Schistosoma mansoni	tyrosine kinase	0.0414	0.2844	0.2844
Schistosoma mansoni	tyrosine kinase	0.0405	0.278	0.278
Brugia malayi	hypothetical protein	0.0048	0.0147	0.0266
Schistosoma mansoni	tyrosine kinase	0.0766	0.544	0.544

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.4 uM	Antiproliferative activity against human HL60 cells after 24 hrs	ChEMBL.	19364650
IC50 (functional)	= 0.6 uM	Antiproliferative activity against human U937 cells after 24 hrs	ChEMBL.	19364650

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19364650

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: CHEMBL559967

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1051367