TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 321.352 | Formula: C14H15N3O4S
H donors: 0 H acceptors: 4 LogP: 2.63 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cn1c(C)ncc1[N+](=O)[O-])OC(=O)/C=C/c1cccs1
InChi: 1S/C14H15N3O4S/c1-10(9-16-11(2)15-8-13(16)17(19)20)21-14(18)6-5-12-4-3-7-22-12/h3-8,10H,9H2,1-2H3/b6-5+
InChiKey: JKRYRPKUCCBKEH-AATRIKPKSA-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
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	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
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	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
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
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	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	bromodomain adjacent to zinc finger domain	0.0192	0.1197	0.7291
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0113	0.0793
Brugia malayi	PHD-finger family protein	0.008	0.0394	0.0394
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.0802	0.6231
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0176	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0705	0.0705
Echinococcus granulosus	fetal alzheimer antigen falz	0.0073	0.034	0.2012
Loa Loa (eye worm)	bromodomain containing protein	0.0057	0.0227	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0009	0.0009
Echinococcus granulosus	histone lysine methyltransferase setb	0.0055	0.0213	0.1232
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0192	0.1197	0.7291
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0055	0.0213	0.158
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0116	0.0649	0.3914
Onchocerca volvulus		0.1421	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.0802	0.486
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0176	1
Schistosoma mansoni	hypothetical protein	0.0066	0.0296	0.2232
Brugia malayi	hypothetical protein	0.0041	0.0113	0.0113
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0	0.5
Trypanosoma cruzi	ISWI complex protein	0.0049	0.0172	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0172	0.126
Loa Loa (eye worm)	PHD-finger family protein	0.0066	0.0296	0.0296
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.2564	0.5
Schistosoma mansoni	zinc finger protein	0.0063	0.0271	0.2039
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.2564	0.5
Loa Loa (eye worm)	hypothetical protein	0.0131	0.076	0.076
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0055	0.0213	0.158
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.2564	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0137	0.0802	0.0802
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0176	1
Trypanosoma cruzi	ISWI complex protein	0.0049	0.0172	1
Onchocerca volvulus		0.0052	0.019	0.0178
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0013	0.0013
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.0802	0.6231
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.0802	0.6231
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1638	0.1638
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0073	0.034	0.258
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0804	0.0804
Schistosoma mansoni	bromodomain containing protein	0.0204	0.128	1
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.2564	1
Brugia malayi	Bromodomain containing protein	0.0123	0.0703	0.0703
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0137	0.0802	0.0802
Echinococcus multilocularis	zinc finger protein	0.0063	0.0271	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0213	0.0213
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.019	0.019
Brugia malayi	intermediate filament protein	0.0027	0.0013	0.0013
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0176	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0013	0.0013
Echinococcus multilocularis	survival motor neuron protein 1	0.0254	0.1638	1
Brugia malayi	Bromodomain containing protein	0.0242	0.1551	0.1551
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0013	0.0013
Schistosoma mansoni	lozenge	0.0178	0.1096	0.8549
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0073	0.034	0.2012
Trypanosoma brucei	ISWI complex protein	0.0049	0.0172	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.2564	0.5
Loa Loa (eye worm)	hypothetical protein	0.1421	1	1
Leishmania major	hypothetical protein, conserved	0.0049	0.0172	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0113	0.0618
Schistosoma mansoni	hypothetical protein	0.0052	0.019	0.14
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0116	0.0649	0.3914
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0055	0.0213	0.1232
Schistosoma mansoni	zinc finger protein	0.0049	0.0172	0.126
Schistosoma mansoni	hypothetical protein	0.0041	0.0113	0.0793
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.2564	0.5
Loa Loa (eye worm)	runx1	0.0178	0.1096	0.1096
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.2564	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.0802	0.486
Echinococcus multilocularis	Protein lozenge	0.0178	0.1096	0.6668
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.0802	0.486
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0055	0.0213	0.158
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0055	0.0213	0.1232
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.2564	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0113	0.0618
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0055	0.0213	0.1232
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0055	0.0213	0.158
Schistosoma mansoni	survival motor neuron protein	0.0052	0.019	0.14
Loa Loa (eye worm)	hypothetical protein	0.1421	1	1
Brugia malayi	hypothetical protein	0.0254	0.1638	0.1638
Echinococcus granulosus	survival motor neuron protein 1	0.0254	0.1638	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0176	1
Echinococcus granulosus	zinc finger protein	0.0063	0.0271	0.1591
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0013	0.0013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.0802	0.486
Loa Loa (eye worm)	hypothetical protein	0.0228	0.1452	0.1452

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 555.12 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)	= 50 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: CHEMBL1807663

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 1030052