Detailed information for compound 1090427

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.129 | Formula: C17H16Br2N2O3
  • H donors: 3 H acceptors: 3 LogP: 4.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc(/C=N/CCCNC(=O)c2ccccc2O)c(c(c1)Br)O
  • InChi: 1S/C17H16Br2N2O3/c18-12-8-11(16(23)14(19)9-12)10-20-6-3-7-21-17(24)13-4-1-2-5-15(13)22/h1-2,4-5,8-10,22-23H,3,6-7H2,(H,21,24)/b20-10+
  • InChiKey: DRHHNKIDGOJUNQ-KEBDBYFISA-N  

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
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
Plasmodium knowlesi 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
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
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
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

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
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0118 0.2838 0.2744
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0989 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1442 0.3298
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1442 0.133
Treponema pallidum NADH oxidase 0.0018 0.0129 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1442 0.133
Plasmodium falciparum glutathione reductase 0.0052 0.1044 0.0927
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0131 0.3194 0.3105
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.1442 1
Plasmodium vivax glutathione reductase, putative 0.0052 0.1044 0.0927
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0118 0.2838 0.2744
Plasmodium falciparum thioredoxin reductase 0.0052 0.1044 0.0927
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.1442 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.1442 0.133
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.1044 0.0927
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.1442 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0131 0.3194 0.3105
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 1 1
Mycobacterium tuberculosis Probable reductase 0.0118 0.2838 0.2744
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0.0129 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.1044 0.5
Leishmania major trypanothione reductase 0.0052 0.1044 0.697
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0989 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0118 0.2838 0.2744
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0129 0.1234
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0131 0.3194 0.3105
Toxoplasma gondii thioredoxin reductase 0.0052 0.1044 0.697
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0989 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0989 0.5
Trypanosoma brucei trypanothione reductase 0.0052 0.1044 1
Brugia malayi Thioredoxin reductase 0.0052 0.1044 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0118 0.2838 0.2744
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0989 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.1442 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.1044 0.697
Trichomonas vaginalis mercuric reductase, putative 0.0018 0.0129 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.1044 0.697
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.1044 0.0927
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 1 1
Brugia malayi glutathione reductase 0.0052 0.1044 1
Loa Loa (eye worm) glutathione reductase 0.0052 0.1044 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1442 0.133
Trichomonas vaginalis glutathione reductase, putative 0.0018 0.0129 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1442 0.3298
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0118 0.2838 0.2744
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.1044 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0131 0.3194 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.31 ug ml-1 Inhibition of Escherichia coli Beta-ketoacyl-ACP synthase III expressed in Escherichia coli BL21 (DE3) by liquid scintillation counting 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

Bibliographic References

1 literature reference was collected for this gene.

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