TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 415.256 | Formula: C20H16BrFN2O2
H donors: 2 H acceptors: 2 LogP: 4.6 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)N(C(=O)Nc1ccccc1)Cc1cc(Br)ccc1O
InChi: 1S/C20H16BrFN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
InChiKey: IDBXTEOAGAQZPK-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

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
Chlamydia trachomatis	oxoacyl-ACP synthase III	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
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
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	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
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	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
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	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
Plasmodium berghei	apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative	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
Schistosoma mansoni	cpg binding protein	0.0029	0.0648	0.0648
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.9692	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.5
Echinococcus granulosus	lamin dm0	0.0026	0.0564	0.0493
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0208	0.0888
Schistosoma mansoni	hypothetical protein	0.0015	0.0288	0.0288
Schistosoma mansoni	hypothetical protein	0.0015	0.0288	0.0288
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.5
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0255	0.1381
Echinococcus multilocularis	musashi	0.0026	0.0564	0.0493
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.022	0.0146
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Trichomonas vaginalis	helicase, putative	0.0006	0.0059	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.074	0.616
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0288	0.1704
Echinococcus multilocularis	lamin	0.0026	0.0564	0.0493
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Schistosoma mansoni	cpg binding protein	0.0028	0.0608	0.0608
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.9692	1
Schistosoma mansoni	lamin	0.0026	0.0564	0.0564
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.9692	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Echinococcus multilocularis	lamin dm0	0.0026	0.0564	0.0493
Echinococcus granulosus	lamin	0.0026	0.0564	0.0493
Onchocerca volvulus		0.0028	0.0608	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0395	1	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0608	0.4856
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0288	0.1704
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0288	0.0215
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.117	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0564	0.4414
Echinococcus granulosus	cpg binding protein	0.0029	0.0648	0.0578
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.117	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0015	0.0288	0.0288
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0288	0.0215
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0059	0.5
Brugia malayi	intermediate filament protein	0.0026	0.0564	0.4429
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.1403	0.1403
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1398	0.1333
Schistosoma mansoni	cpg binding protein	0.0029	0.0648	0.0648
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1129	1
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0288	0.0215
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.1129	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1398	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0033	0.074	0.615
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.9692	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.117	0.5
Echinococcus granulosus	GPCR family 2	0.0015	0.0288	0.0215
Echinococcus multilocularis	dnaJ subfamily B	0.0395	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0288	0.1681
Echinococcus granulosus	intermediate filament protein	0.0026	0.0564	0.0493
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0208	0.0888
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0564	0.4429
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.9692	0.5
Schistosoma mansoni	lamin	0.0026	0.0564	0.0564
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.117	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1398	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1398	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0288	0.1681
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.022	0.0146
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0288	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0552	0.4294
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.9692	1
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.9692	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0013	0.022	0.1008
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0255	0.1358
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0564	0.4414
Echinococcus multilocularis	cpg binding protein	0.0029	0.0648	0.0578
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.117	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.9692	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0608	0.4842
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.1129	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.1129	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0015	0.0288	0.0288
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0564	0.4414
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0288	0.0215
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0564	0.0564
Schistosoma mansoni	hypothetical protein	0.0033	0.074	0.074

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.6 uM	Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation	ChEMBL.	21752655
Ki (binding)	= 1.61 fM	Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation	ChEMBL.	21752655
MIC (functional)	= 1.56 ug ml-1	Antibacterial activity against Escherichia coli ATCC 35218 after 24 hrs by MTT assay	ChEMBL.	21752655

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: CHEMBL1808847

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 1028285