TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 442.102 | Formula: C16H14Br2N2O3
H donors: 3 H acceptors: 3 LogP: 3.69 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cc(/C=N/CCNC(=O)c2ccccc2O)c(c(c1)Br)O
InChi: 1S/C16H14Br2N2O3/c17-11-7-10(15(22)13(18)8-11)9-19-5-6-20-16(23)12-3-1-2-4-14(12)21/h1-4,7-9,21-22H,5-6H2,(H,20,23)/b19-9+
InChiKey: WGHRKCSRSZVOAE-DJKKODMXSA-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 falciparum	beta-ketoacyl-ACP synthase 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
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
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	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
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
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
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
Onchocerca volvulus		0.0027	0.0157	0.4164
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0285	0.1445
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0135	0.0149
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.4705	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0285	0.022
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0157	0.552
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0157	0.0602
Brugia malayi	hypothetical protein	0.0019	0.0066	0.2323
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0285	0.5
Schistosoma mansoni	lipoxygenase	0.0116	0.1299	0.8149
Brugia malayi	Doublecortin family protein	0.0019	0.0066	0.2323
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0138	0.158	0.1524
Onchocerca volvulus		0.0037	0.0285	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0285	0.1581
Brugia malayi	hypothetical protein	0.0016	0.0023	0.0805
Brugia malayi	beta-lactamase family protein	0.0037	0.0285	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0116	0.1299	0.892
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0285	1
Leishmania major	hypothetical protein, conserved	0.0037	0.0285	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0285	0.5
Schistosoma mansoni	lamin	0.0027	0.0157	0.0602
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0285	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.4705	1
Schistosoma mansoni	thyroid hormone receptor	0.0138	0.158	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.4705	1
Onchocerca volvulus		0.0037	0.0285	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0135	0.0149
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0285	1
Trichomonas vaginalis	esterase, putative	0.0037	0.0285	0.5
Onchocerca volvulus		0.0027	0.0157	0.4164
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.4705	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0285	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0285	1
Schistosoma mansoni	hypothetical protein	0.0128	0.1449	0.9135
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0285	0.5
Onchocerca volvulus		0.0037	0.0285	1
Echinococcus granulosus	intermediate filament protein	0.0027	0.0157	0.0658
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0285	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0157	0.552
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0285	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0285	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0285	0.1445
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.4705	0.5
Echinococcus multilocularis	lamin dm0	0.0027	0.0157	0.0092
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.4705	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0453	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0135	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0066	0.2323
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0285	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0285	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0128	0.1449	0.1392
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0157	0.552
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0135	0.4743
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0285	0.0471
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0285	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0066	0.2323
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0157	0.552
Brugia malayi	hypothetical protein	0.0025	0.0135	0.4743
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0453	0.5
Brugia malayi	hypothetical protein	0.0019	0.0066	0.2323
Brugia malayi	intermediate filament protein	0.0027	0.0157	0.552
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0453	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0285	1
Loa Loa (eye worm)	doublecortin family protein	0.0019	0.0066	0.2323
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0151	0.5302
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0453	0.5
Schistosoma mansoni	lamin	0.0027	0.0157	0.0602
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0285	0.5
Echinococcus granulosus	lamin	0.0027	0.0157	0.0658
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.4705	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0128	0.1449	1
Echinococcus multilocularis	musashi	0.0027	0.0157	0.0092
Schistosoma mansoni	lipoxygenase	0.0081	0.0854	0.5205
Schistosoma mansoni	thyroid hormone receptor	0.0138	0.158	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0285	0.5
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.4705	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0453	0.5
Echinococcus multilocularis	lamin	0.0027	0.0157	0.0092
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0285	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.2797	0.5683
Toxoplasma gondii	ABC1 family protein	0.0037	0.0285	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0116	0.1299	0.1241
Brugia malayi	beta-lactamase	0.0037	0.0285	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0285	1
Echinococcus granulosus	lamin dm0	0.0027	0.0157	0.0658

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.54 ug ml-1	Inhibition of Escherichia coli Beta-ketoacyl-ACP synthase III expressed in Escherichia coli BL21 (DE3) by liquid scintillation counting	ChEMBL.	19884012
MIC (functional)	= 6.25 ug ml-1	Antimicrobial activity against Escherichia coli ATCC 35218 after 24 hrs by MTT assay	ChEMBL.	19884012

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: CHEMBL593880

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 1086871