TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 516.496 | Formula: C23H19F3N6O3S
H donors: 1 H acceptors: 4 LogP: 5.7 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: [O-][N+](=O)c1cnc(n1CCOc1cccc(c1)/C=N/Nc1scc(n1)c1ccc(cc1)C(F)(F)F)C
InChi: 1S/C23H19F3N6O3S/c1-15-27-13-21(32(33)34)31(15)9-10-35-19-4-2-3-16(11-19)12-28-30-22-29-20(14-36-22)17-5-7-18(8-6-17)23(24,25)26/h2-8,11-14H,9-10H2,1H3,(H,29,30)/b28-12+
InChiKey: ISBIZTANIXDHIA-KVSWJAHQSA-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
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	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	beta-ketoacyl synthase-like protein	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
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative	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
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

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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1028	0.1016
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.9198	0.5
Schistosoma mansoni	neuropeptide receptor	0.0005	0.0013	0.0013
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.1242	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0022	0.0422	0.6744
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1463	0.1463
Loa Loa (eye worm)	kap beta 3 protein	0.0006	0.0033	0.0026
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	cpg binding protein	0.0029	0.0608	0.0608
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1463	0.1463
Echinococcus granulosus	importin subunit beta 1	0.0029	0.061	0.0598
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0074	0.0061
Loa Loa (eye worm)	RNA binding protein	0.0064	0.1463	0.1936
Schistosoma mansoni	myosin xvIII	0.0005	0.0013	0.0013
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.0422	0.0546
Schistosoma mansoni	neuropeptide receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	hypothetical protein	0.0005	0.0013	0.0013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1028	0.1016
Trichomonas vaginalis	ran, putative	0.0022	0.0422	0.8795
Echinococcus granulosus	p2X purinoceptor 4	0.0133	0.3118	0.3109
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0059	0.0588
Schistosoma mansoni	P2X receptor subunit	0.0133	0.3118	0.3118
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0074	0.0061
Echinococcus granulosus	tar DNA binding protein	0.0064	0.1463	0.1451
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	amine GPCR	0.0005	0.0013	0.0013
Trichomonas vaginalis	helicase, putative	0.0007	0.0059	0.0588
Schistosoma mansoni	ran	0.0022	0.0422	0.0422
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0005	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0115	0.0532
Echinococcus multilocularis	importin 5	0.0006	0.0033	0.002
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.1403	0.1403
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	1
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0005	0.0013	0.0013
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.9198	0.5
Schistosoma mansoni	amine GPCR	0.0005	0.0013	0.0013
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.0422	0.041
Schistosoma mansoni	opsin-like receptor	0.0005	0.0013	0.0013
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.0588
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1028	0.1028
Schistosoma mansoni	adenoreceptor	0.0005	0.0013	0.0013
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0313	0.7501	1
Leishmania major	GTP-binding protein, putative	0.0022	0.0422	0.8795
Echinococcus granulosus	translational activator gcn1	0.0006	0.0033	0.002
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1463	0.1463
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0005	0.0013	0.0013
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0.0422	0.5
Brugia malayi	Importin beta-1 subunit	0.0029	0.061	0.3126
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.0422	0.041
Echinococcus multilocularis	transportin 1	0.0006	0.0033	0.002
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1028	0.5312
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0005	0.0013	0.0013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1028	0.1016
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.061	0.0598
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.0588
Echinococcus multilocularis	p2X purinoceptor 4	0.0133	0.3118	0.3109
Schistosoma mansoni	hypothetical protein	0.0005	0.0013	0.0013
Echinococcus granulosus	cpg binding protein	0.0031	0.0648	0.0636
Schistosoma mansoni	importin beta-1	0.0029	0.061	0.061
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0005	0.0013	0.0013
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1463	0.1463
Schistosoma mansoni	hypothetical protein	0.0313	0.7501	0.7501
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Plasmodium vivax	importin-beta 2, putative	0.0029	0.061	0.063
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1028	0.1028
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.9198	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0005	0.0013	0.0013
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0005	0.0013	0.0013
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.9198	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0476	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0476	1
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0005	0.0013	0.0013
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0476	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.1463	0.7588
Schistosoma mansoni	amine GPCR	0.0005	0.0013	0.0013
Echinococcus multilocularis	p2X purinoceptor 4	0.0133	0.3118	0.3109
Loa Loa (eye worm)	importin-beta domain-containing protein	0.0006	0.0033	0.0026
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.1463	0.1936
Plasmodium falciparum	importin beta, putative	0.0029	0.061	0.063
Echinococcus multilocularis	p2X purinoceptor 4	0.0133	0.3118	0.3109
Schistosoma mansoni	neuropeptide F-like receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0005	0.0013	0.0013
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0022	0.0422	0.3221
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.061	1
Schistosoma mansoni	hypothetical protein	0.0416	1	1
Schistosoma mansoni	ran	0.0022	0.0422	0.0422
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.0588
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0005	0.0013	0.0013
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0074	0.0061
Schistosoma mansoni	biogenic amine receptor	0.0005	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588
Schistosoma mansoni	hypothetical protein	0.0005	0.0013	0.0013
Schistosoma mansoni	opsin-like receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	P2X receptor subunit	0.0133	0.3118	0.3118
Schistosoma mansoni	cpg binding protein	0.0031	0.0648	0.0648
Schistosoma mansoni	hypothetical protein	0.0005	0.0013	0.0013
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1463	0.1463
Brugia malayi	RNA, U transporter 1	0.0083	0.1923	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588
Echinococcus multilocularis	snurportin 1	0.0313	0.7501	0.7497
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	1
Schistosoma mansoni	neuropeptide receptor	0.0005	0.0013	0.0013
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0608	0.0794
Schistosoma mansoni	amine GPCR	0.0005	0.0013	0.0013
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0022	0.0422	0.0425
Echinococcus granulosus	transportin 1	0.0006	0.0033	0.002
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.9198	1
Echinococcus granulosus	p2X purinoceptor 4	0.0133	0.3118	0.3109
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.1463	0.1936
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0422	0.2142
Echinococcus granulosus	p2X purinoceptor 4	0.0133	0.3118	0.3109
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.0588
Schistosoma mansoni	cpg binding protein	0.0031	0.0648	0.0648
Schistosoma mansoni	amine GPCR	0.0005	0.0013	0.0013
Echinococcus multilocularis	translational activator gcn1	0.0006	0.0033	0.002
Schistosoma mansoni	histamine h1 receptor	0.0005	0.0013	0.0013
Echinococcus multilocularis	dnaJ subfamily B	0.0416	1	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0074	0.0061
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0118	0.014
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.9198	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.0588
Echinococcus multilocularis	cpg binding protein	0.0031	0.0648	0.0636
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0005	0.0013	0.0013
Echinococcus granulosus	importin 5	0.0006	0.0033	0.002
Brugia malayi	RNA binding protein	0.0064	0.1463	0.7588
Onchocerca volvulus		0.0029	0.0608	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	neuropeptide receptor	0.0005	0.0013	0.0013
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0476	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0005	0.0013	0.0013
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.1463	0.1451
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0105
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588
Schistosoma mansoni	neuropeptide f receptor 76f	0.0005	0.0013	0.0013
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.9198	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0005	0.0013	0.0013
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1028	0.1355
Schistosoma mansoni	importin-beta 2	0.0006	0.0033	0.0033
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0059	0.0588
Echinococcus granulosus	snurportin 1	0.0313	0.7501	0.7497
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1028	0.1016
Entamoeba histolytica	Ran family GTPase	0.0022	0.0422	0.3629
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.061	0.4776
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1028	0.1028
Brugia malayi	kap beta 3 protein	0.0006	0.0033	0.0103
Schistosoma mansoni	biogenic amine receptor	0.0005	0.0013	0.0013
Brugia malayi	TAR-binding protein	0.0064	0.1463	0.7588
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0105
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.0588
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0608	0.3111
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.061	1
Schistosoma mansoni	P2X receptor subunit	0.0133	0.3118	0.3118
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.9198	0.5
Entamoeba histolytica	hypothetical protein	0.0024	0.0476	0.4126
Loa Loa (eye worm)	hypothetical protein	0.0029	0.061	0.0798
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.0013	0.0013
Schistosoma mansoni	P2X receptor subunit	0.0133	0.3118	0.3118
Schistosoma mansoni	opsin-like receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	biogenic amine receptor	0.0005	0.0013	0.0013
Schistosoma mansoni	growth hormone secretagogue receptor	0.0005	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0022	0.0422	0.0425
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0476	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.0588

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 48.8 ug ml-1	Antibacterial activity against Escherichia coli after 24 hrs by MTT method	ChEMBL.	25318998
IC50 (binding)	= 13.5 uM	Inhibition of Escherichia coli FabH	ChEMBL.	25318998

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: CHEMBL3357059

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 947171