TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.22 | Formula: C16H16BrN3O4
H donors: 0 H acceptors: 4 LogP: 3.61 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cn1c(C)ncc1[N+](=O)[O-])OC(=O)/C=C/c1ccccc1Br
InChi: 1S/C16H16BrN3O4/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: FPLPRVFRCPUAKB-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
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	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
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, 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
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
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
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

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
Trichomonas vaginalis	type IV inositol 5-phosphatase, putative	0.0008	0.0014	0.0019
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.004	0.0029
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1171	0.1284
Plasmodium vivax	SET domain protein, putative	0.0063	0.0719	0.1472
Entamoeba histolytica	hypothetical protein	0.0025	0.0234	0.4109
Toxoplasma gondii	t-complex protein beta subunit	0.0026	0.0246	0.3284
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.14	0.2544
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0025	0.0234	0.3124
Echinococcus multilocularis	geminin	0.0722	0.9117	0.9115
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0025	0.0234	0.5643
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0089	0.1049	0.1036
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.4798	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.001	0.004	0.0026
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0025	0.0234	0.046
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0026	0.0246	0.0269
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0063	0.0719	1
Plasmodium falciparum	T-complex protein 1 subunit beta	0.0026	0.0246	0.0483
Echinococcus multilocularis	smad	0.0008	0.0017	0.0003
Trypanosoma brucei	hypothetical protein, conserved	0.0025	0.0234	0.5643
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1049	0.1898
Schistosoma mansoni	ap endonuclease	0.0038	0.0404	0.0443
Schistosoma mansoni	cpg binding protein	0.0032	0.0321	0.0353
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0098	0.1171	0.2122
Giardia lamblia	TCP-1 chaperonin subunit beta	0.0026	0.0246	0.593
Trichomonas vaginalis	ocrl type II inositol 5-phosphatase, putative	0.0008	0.0014	0.0019
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0017	0.0003
Echinococcus multilocularis	Smad4	0.0008	0.0017	0.0003
Schistosoma mansoni	hypothetical protein	0.0039	0.0416	0.0456
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0404	0.039
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0416	0.0441
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0026	0.0246	0.593
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0008	0.0014	0.0019
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0025	0.0234	0.3124
Trichomonas vaginalis	sphingomyelinase C 2 precursor, putative	0.0008	0.0014	0.0019
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0416	0.0456
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0404	0.0645
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0038	0.0404	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0062	0.0088
Entamoeba histolytica	hypothetical protein	0.0039	0.0416	0.7492
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.001	0.004	0.0044
Echinococcus granulosus	mixed lineage leukemia protein mll	0.001	0.004	0.0029
Trichomonas vaginalis	skeletal muscle/kidney enriched inositol 5-phosphatase, putative	0.0008	0.0014	0.0019
Mycobacterium leprae	conserved hypothetical protein	0.0025	0.0234	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.1171	0.1158
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0026	0.0246	0.0232
Trichomonas vaginalis	set domain proteins, putative	0.0495	0.6228	1
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.4798	1
Onchocerca volvulus		0.0089	0.1049	0.1665
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0719	0.0788
Schistosoma mansoni	cript-related	0.0008	0.0014	0.0016
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0012	0.0064	0.0049
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0089	0.1049	0.115
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.4798	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0404	0.0428
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0026	0.0246	0.593
Onchocerca volvulus		0.003	0.03	0.0459
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.055	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0404	0.0716
Schistosoma mansoni	hypothetical protein	0.0722	0.9117	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.004	0.0026
Schistosoma mansoni	ap endonuclease	0.0038	0.0404	0.0443
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0017	0.0003
Trichomonas vaginalis	type II inositol 5-phosphatase, putative	0.0008	0.0014	0.0019
Echinococcus granulosus	histone lysine methyltransferase setb	0.0063	0.0719	0.0774
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.4798	1
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0008	0.0014	0.0019
Schistosoma mansoni	Smad4	0.0008	0.0017	0.0019
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.4798	1
Schistosoma mansoni	synaptojanin	0.0008	0.0014	0.0016
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.006	0.0681	0.0732
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.055	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0404	1
Onchocerca volvulus		0.0495	0.6228	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0038	0.0404	0.7282
Brugia malayi	MH2 domain containing protein	0.0008	0.0017	0.0005
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0098	0.1171	0.2122
Schistosoma mansoni	hypothetical protein	0.0008	0.0014	0.0016
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1171	0.1284
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.1171	0.1158
Echinococcus granulosus	dnaJ subfamily B	0.0429	0.5383	0.5898
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0017	0.0005
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0026	0.0246	0.0269
Toxoplasma gondii	exonuclease III APE	0.0038	0.0404	0.5537
Schistosoma mansoni	smad	0.0008	0.0017	0.0019
Loa Loa (eye worm)	Smad1	0.0008	0.0017	0.0005
Echinococcus granulosus	L aminoadipate semialdehyde	0.0089	0.1049	0.1136
Loa Loa (eye worm)	T-complex protein 1	0.0026	0.0246	0.0424
Plasmodium vivax	T-complex protein 1 subunit beta, putative	0.0026	0.0246	0.0483
Schistosoma mansoni	cpg binding protein	0.003	0.03	0.0329
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0017	0.0019
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0017	0.0005
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0026	0.0246	0.0269
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0038	0.0404	0.0372
Echinococcus granulosus	smad	0.0008	0.0017	0.0003
Entamoeba histolytica	hypothetical protein	0.0039	0.0416	0.7492
Brugia malayi	T-complex protein 1, beta subunit	0.0026	0.0246	0.0424
Leishmania major	phosphopantetheinyl transferase-like protein	0.0025	0.0234	0.5643
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.0404	1
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0026	0.0246	0.0254
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0017	0.0003
Schistosoma mansoni	ocrl type II inositol 5-phosphatase	0.0008	0.0014	0.0016
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0038	0.0404	1
Brugia malayi	T-complex protein 1, beta subunit	0.0026	0.0246	0.0424
Schistosoma mansoni	neutral sphingomyelinase	0.0008	0.0014	0.0016
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.055	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.055	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0404	0.0815
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0012	0.0064	0.0054
Brugia malayi	Smad1	0.0008	0.0017	0.0005
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0063	0.0719	0.0788
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0089	0.1049	0.1898
Brugia malayi	CXXC zinc finger family protein	0.003	0.03	0.0524
Echinococcus multilocularis	cpg binding protein	0.0032	0.0321	0.0308
Echinococcus multilocularis	dnaJ subfamily B	0.0429	0.5383	0.5376
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0719	0.1292
Schistosoma mansoni	hypothetical protein	0.0722	0.9117	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0719	0.0788
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0404	0.0645
Entamoeba histolytica	T-complex protein 1 beta subunit, putative	0.0026	0.0246	0.4318
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0038	0.0404	0.0372
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0038	0.0404	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0719	0.0788
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0416	0.0402
Trichomonas vaginalis	chaperonin-60kD, ch60, putative	0.0026	0.0246	0.039
Brugia malayi	MH1 domain containing protein	0.0008	0.0017	0.0005
Loa Loa (eye worm)	histone methyltransferase	0.0012	0.0064	0.0091
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0017	0.0019
Echinococcus granulosus	Smad4	0.0008	0.0017	0.0003
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1171	0.1284
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.03	0.0524
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0435	0.5463	1
Brugia malayi	Pre-SET motif family protein	0.0063	0.0719	0.1292
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0017	0.0003
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0059	0.0672	0.9342
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0025	0.0234	0.046
Onchocerca volvulus		0.0063	0.0719	0.1133
Schistosoma mansoni	carbon catabolite repressor protein	0.0008	0.0014	0.0016
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.1171	0.127
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.1171	0.127
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0404	0.0716
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0066	0.0759	0.0833
Entamoeba histolytica	hypothetical protein	0.0039	0.0416	0.7492
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0404	0.0815
Schistosoma mansoni	hypothetical protein	0.0429	0.5383	0.5905
Leishmania major	T-complex protein 1, beta subunit, putative	0.0026	0.0246	0.593
Brugia malayi	MH2 domain containing protein	0.0116	0.14	0.2544
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0025	0.0234	0.046
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0404	1
Schistosoma mansoni	nocturnin	0.0008	0.0014	0.0016
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.4798	1
Trichomonas vaginalis	Phospholipase C precursor, putative	0.0008	0.0014	0.0019
Entamoeba histolytica	hypothetical protein	0.0039	0.0416	0.7492
Echinococcus granulosus	geminin	0.0722	0.9117	1
Schistosoma mansoni	synaptojanin	0.0008	0.0014	0.0016
Schistosoma mansoni	cpg binding protein	0.0032	0.0321	0.0353
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0063	0.0719	0.0705
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0017	0.0019
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.055	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.14	0.2544
Brugia malayi	Pre-SET motif family protein	0.0435	0.5463	1
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0008	0.0014	0.0019
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.4798	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0038	0.0404	0.0815
Echinococcus granulosus	cpg binding protein	0.0032	0.0321	0.0337
Brugia malayi	MH1 domain containing protein	0.0008	0.0017	0.0005
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0063	0.0719	0.0705
Brugia malayi	hypothetical protein	0.0039	0.0416	0.0736
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0017	0.0019
Brugia malayi	MH2 domain containing protein	0.0008	0.0017	0.0005
Trichomonas vaginalis	chaperonin, putative	0.0026	0.0246	0.039
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.4798	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 40.1 uM	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
Ki (binding)	= 528.96 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)	= 25 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: CHEMBL1807924

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 1027186