Detailed information for compound 1019979

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/c1cccc(c1)Br
  • InChi: 1S/C16H16BrN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)7-6-13-4-3-5-14(17)8-13/h3-9,11H,10H2,1-2H3/b7-6+
  • InChiKey: FTDOPOVRDGPMBX-VOTSOKGWSA-N  


Substructure search Similarity search

Network

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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 vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 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
Chlamydia trachomatis oxoacyl-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
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
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0159 0.5
Echinococcus multilocularis geminin 0.0177 0.4263 0.504
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0322 0.8301 1
Schistosoma mansoni hypothetical protein 0.0322 0.8301 1
Trichomonas vaginalis importin beta-1, putative 0.0024 0 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0 0.5
Echinococcus granulosus snurportin 1 0.0322 0.8301 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1996 0.2257
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.1996 0.2257
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.1996 0.2257
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 1 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 0.5
Echinococcus multilocularis snurportin 1 0.0322 0.8301 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0159 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.1996 0.2257
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0705 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0705 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 1 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1996 0.2257
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0705 1
Schistosoma mansoni hypothetical protein 0.0177 0.4263 0.504
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0159 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1996 0.2257
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.1996 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0705 1
Echinococcus granulosus geminin 0.0177 0.4263 0.504
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.1996 0.2257
Schistosoma mansoni hypothetical protein 0.0177 0.4263 0.504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.1996 0.2257
Brugia malayi RNA, U transporter 1 0.0086 0.1711 0.8444
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0705 1
Leishmania major importin beta-1 subunit, putative 0.0024 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27.5 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) = 214.08 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) = 12.5 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

Bibliographic References

1 literature reference was collected for this gene.

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