TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 477.443 | Formula: C21H24FN5O7
H donors: 1 H acceptors: 4 LogP: 2.04 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)Cc1ccc(o1)[N+](=O)[O-]
InChi: 1S/C21H24FN5O7/c1-32-20(28)23-11-16-13-26(21(29)34-16)14-2-4-18(17(22)10-14)25-8-6-24(7-9-25)12-15-3-5-19(33-15)27(30)31/h2-5,10,16H,6-9,11-13H2,1H3,(H,23,28)/t16-/m0/s1
InChiKey: PYGCEZADZOSADC-INIZCTEOSA-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
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0598	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.2302	0.5
Schistosoma mansoni	hypothetical protein	0.0023	0.0558	0.0392
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0558	0.1074
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0343	0.0661
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0808	0.0646
Loa Loa (eye worm)	hypothetical protein	0.0079	0.4174	0.804
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0598	0.5
Brugia malayi	Bromodomain containing protein	0.0083	0.4483	0.8635
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.3378	0.3174
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.1662	0.1405
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0598	0.0847
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0211	0.0406
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0094	0.5191	1
Brugia malayi	Bromodomain containing protein	0.0043	0.1833	0.3531
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0598	1
Onchocerca volvulus		0.0027	0.0808	0.0458
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0598	0.0847
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.5191	1
Brugia malayi	intermediate filament protein	0.0027	0.0808	0.1556
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.2302	0.2065
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2019	0.1773
Echinococcus multilocularis	lamin	0.0027	0.0808	0.0524
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0094	0.5191	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0094	0.5191	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0211	0.0406
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.3378	0.3174
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.5191	1
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.2302	0.2167
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0211	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0211	0.139
Onchocerca volvulus		0.0027	0.0808	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0598	0.1151
Schistosoma mansoni	kinase	0.0048	0.2194	0.2057
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.2019	0.3889
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0598	0.1151
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.5191	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.2302	0.4244
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2019	0.1773
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.5191	1
Trypanosoma brucei	protein kinase, putative	0.005	0.2302	0.4244
Schistosoma mansoni	lamin	0.0027	0.0808	0.0646
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0299	0.0576
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.2302	0.0613
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.5191	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.2302	0.4244
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0299	0.0129
Brugia malayi	MAP kinase sur-1	0.005	0.2302	0.4435
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2019	0.1773
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0598	0.0847
Echinococcus multilocularis	musashi	0.0027	0.0808	0.0524
Schistosoma mansoni	bromodomain containing protein	0.007	0.3637	0.3525
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2019	0.1879
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.2302	0.4244
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0598	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0598	1
Echinococcus granulosus	lamin dm0	0.0027	0.0808	0.0524
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0211	0.0406
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0808	0.1556
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0598	0.5
Brugia malayi	serine/threonine-protein kinase plk-2	0.0094	0.5191	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2019	0.1879
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0211	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.5191	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.2019	0.3889
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0598	0.1151
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0019	0.0299	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0808	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0776	0.1495
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0598	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0808	0.1556
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0094	0.5191	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0696	0.0532
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2019	0.1879
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0598	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2009	0.387
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2019	0.1773
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.2302	0.4244
Trypanosoma brucei	polo-like protein kinase	0.0094	0.5191	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.2302	0.4244
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.5191	1
Echinococcus multilocularis	zinc finger protein	0.0022	0.0481	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0211	0.0406
Echinococcus granulosus	intermediate filament protein	0.0027	0.0808	0.0524
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.2302	0.2065
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.2302	0.4435
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.5191	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.2302	0.4244
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.1662	0.1405
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0094	0.5191	0.5043
Schistosoma mansoni	serine/threonine protein kinase	0.0094	0.5191	0.5107
Schistosoma mansoni	lamin	0.0027	0.0808	0.0646
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.2302	0.2065
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2147	0.4136
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.2302	0.4244
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0019	0.0299	0.0129
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0598	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0211	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0299	0.0129
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0598	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0211	0.0406
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0598	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0598	0.1151
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.2302	0.0613
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.5191	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0598	0.1151
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.2302	0.2065
Brugia malayi	PHD-finger family protein	0.0028	0.0866	0.1669
Echinococcus granulosus	lamin	0.0027	0.0808	0.0524
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0808	0.1556
Echinococcus multilocularis	lamin dm0	0.0027	0.0808	0.0524
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0598	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.2302	0.0613
Echinococcus granulosus	zinc finger protein	0.0022	0.0481	0.0188
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0696	0.0409
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0094	0.5191	0.5043
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0598	1
Schistosoma mansoni	zinc finger protein	0.0022	0.0481	0.0314
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.2302	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1838	0.3541
Giardia lamblia	Kinase, PLK	0.0094	0.5191	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0696	0.0409

Activities

No activities found for this compound.

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: CHEMBL569528

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1071501