TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.314 | Formula: C16H16FN3O4
H donors: 0 H acceptors: 4 LogP: 3.02 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cn1c(C)ncc1[N+](=O)[O-])OC(=O)/C=C/c1ccccc1F
InChi: 1S/C16H16FN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-7-13-5-3-4-6-14(13)17/h3-9,11H,10H2,1-2H3/b8-7+
InChiKey: XNXBNVOROGEMRP-BQYQJAHWSA-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
Escherichia coli	3-oxoacyl-[acyl-carrier-protein] synthase III	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium knowlesi	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium berghei	apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Chlamydia trachomatis	oxoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	Get druggable targets OG5_129509	All targets in OG5_129509

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Conserved hypothetical protein	3-oxoacyl-[acyl-carrier-protein] synthase III	317 aa	265 aa	26.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0536	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0911
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0581	0.4713
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1205	0.5
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0641	0.5338
Brugia malayi	intermediate filament protein	0.0026	0.0581	0.4729
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0536	0.5
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0079	0.0531
Onchocerca volvulus		0.0028	0.0641	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Brugia malayi	hypothetical protein	0.0024	0.0536	0.4267
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1205	0.5
Schistosoma mansoni	cpg binding protein	0.003	0.0683	0.4619
Brugia malayi	hypothetical protein	0.0016	0.0308	0.1923
Echinococcus multilocularis	musashi	0.0026	0.0581	0.495
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0181	0.1013
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0581	0.4713
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0062	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1205	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0581	0.4729
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0536	0.4249
Trichomonas vaginalis	helicase, putative	0.0006	0.0062	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0124	0.0449
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0225	0.1443
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1205	0.5
Leishmania major	hypothetical protein, conserved	0.0024	0.0536	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0062	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1094	0.7399
Echinococcus granulosus	lamin	0.0026	0.0581	0.495
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	1	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1094	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0911
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.1479	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0581	0.3931
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0062	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0569	0.4583
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0062	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1094	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0062	0.5
Schistosoma mansoni	cpg binding protein	0.0028	0.0641	0.4331
Echinococcus granulosus	cpg binding protein	0.003	0.0683	0.5953
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	1	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0062	0.5
Schistosoma mansoni	hypothetical protein	0.0011	0.0181	0.1227
Echinococcus granulosus	lamin dm0	0.0026	0.0581	0.495
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1094	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0536	0.5
Echinococcus multilocularis	cpg binding protein	0.003	0.0683	0.5953
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1094	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0124	0.0449
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1094	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0225	0.1443
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0062	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0062	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0262	0.1417
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1205	0.5
Echinococcus multilocularis	lamin	0.0026	0.0581	0.495
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1094	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0641	0.5323
Schistosoma mansoni	cpg binding protein	0.003	0.0683	0.4619
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0581	0.4713
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.131	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1094	0.7399
Echinococcus granulosus	intermediate filament protein	0.0026	0.0581	0.495
Echinococcus multilocularis	lamin dm0	0.0026	0.0581	0.495
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0181	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0225	0.1041
Schistosoma mansoni	lamin	0.0026	0.0581	0.3931
Schistosoma mansoni	lamin	0.0026	0.0581	0.3931
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1094	0.7399
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	1	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0262	0.1443
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 974.95 fmol	Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting	ChEMBL.	21741250
MIC (functional)	> 100 ug ml-1	Antibacterial activity against Escherichia coli ATCC35218 after 24 hrs by MTT assay	ChEMBL.	21741250

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: CHEMBL1807922

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 1027171